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

• ChemBase编号: 728497
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: N1(C(=O)CCn2nc(cc2)C)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C24H27N5O2S/c1-17-7-11-29(27-17)12-9-24(31)28-10-8-21-19(16-28)14-25-18(2)22(21)15-26-23(30)6-5-20-4-3-13-32-20/h3-7,11,13-14H,8-10,12,15-16H2,1-2H3,(H,26,30)/b6-5+
• InChIKey: MBZPFJJXHKSCDI-AATRIKPKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1793375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6109742
• LogD (pH = 7.4): 1.7801825
• Log P: 1.7828693
• 摩尔折射率: 137.5326 cm^3
• 极化性: 47.54277 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -6.39
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7