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

• ChemBase编号: 662900
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c([nH]c2c1cc(C(=O)NCc1c3c(cnc1C)CNCC3)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N5O/c1-11-16(15-5-6-20-8-14(15)9-21-11)10-22-19(25)13-3-4-17-18(7-13)24-12(2)23-17/h3-4,7,9,20H,5-6,8,10H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: DPQXJWCSKLYETP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212831
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6239684
• LogD (pH = 7.4): -0.80862683
• Log P: 0.6932933
• 摩尔折射率: 96.9891 cm^3
• 极化性: 37.78283 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.46
• LOG S: -0.74
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3