2-(1H-1,3-benzodiazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

• ChemBase编号: 649166
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1c2c(cnc1C)CNCC2)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H23N5O/c1-13-17(16-7-8-21-9-15(16)10-22-13)11-23-20(26)14(2)25-12-24-18-5-3-4-6-19(18)25/h3-6,10,12,14,21H,7-9,11H2,1-2H3,(H,23,26)
• InChIKey: KKDOXIWWTCFQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.07495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.110575
• LogD (pH = 7.4): -0.3186475
• Log P: 1.1830692
• 摩尔折射率: 100.7674 cm^3
• 极化性: 39.92556 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.05
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4