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

• ChemBase编号: 372994
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(CCn1c(C)nc2c1cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H25N5O/c1-14-18(17-7-9-22-11-16(17)12-23-14)13-24-21(27)8-10-26-15(2)25-19-5-3-4-6-20(19)26/h3-6,12,22H,7-11,13H2,1-2H3,(H,24,27)
• InChIKey: PRXGNDOCFJERFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-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: 3-(2-methyl-1,3-benzodiazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• 别名: 3-(2-methyl-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: 15.470866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7359142
• LogD (pH = 7.4): -0.5458795
• Log P: 0.97438246
• 摩尔折射率: 105.4136 cm^3
• 极化性: 41.68955 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 0.98
• LOG S: -1.39
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5