(2E)-N-({3-methyl-7-[4-(pyrrolidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 476134
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 486.20894722
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C28H30N4O2S/c1-20-26(18-30-27(33)11-10-24-5-4-16-35-24)25-12-15-32(19-22(25)17-29-20)28(34)21-6-8-23(9-7-21)31-13-2-3-14-31/h4-11,16-17H,2-3,12-15,18-19H2,1H3,(H,30,33)/b11-10+
• InChIKey: CRIRPCLFCPPLMI-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({3-methyl-7-[4-(pyrrolidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-({3-methyl-7-[4-(pyrrolidin-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-({3-methyl-7-[4-(1-pyrrolidinyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.105549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.503739
• LogD (pH = 7.4): 3.6773243
• Log P: 3.6800673
• 摩尔折射率: 142.4795 cm^3
• 极化性: 52.835 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -7.88
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6