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

• ChemBase编号: 704804
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-13-16(15-8-9-21-10-14(15)11-22-13)12-23-20(26)7-6-19-24-17-4-2-3-5-18(17)25-19/h2-5,11,21H,6-10,12H2,1H3,(H,23,26)(H,24,25)
• InChIKey: QKIVGKZCGWCOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• 别名: 3-(1H-benzimidazol-2-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: 11.824659
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4019732
• LogD (pH = 7.4): -0.64004165
• Log P: 0.8605731
• 摩尔折射率: 100.6262 cm^3
• 极化性: 39.925762 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.49
• LOG S: -0.87
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5