1-(cyclopropylmethyl)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 389253
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(=O)CCc1c([nH]nc1C)C)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C30H33N5O2/c1-18-7-10-25-24(5-4-6-27(25)31-18)26-15-22-17-34(29(36)12-11-23-19(2)32-33-20(23)3)14-13-28(22)35(30(26)37)16-21-8-9-21/h4-7,10,15,21H,8-9,11-14,16-17H2,1-3H3,(H,32,33)
• InChIKey: BFRJBSWYOBSFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(2-methyl-5-quinolinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4981258
• LogD (pH = 7.4): 2.5238464
• Log P: 2.5241823
• 摩尔折射率: 146.622 cm^3
• 极化性: 56.07821 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -7.43
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6