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

• ChemBase编号: 466025
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H22N4O/c1-13-17(16-6-9-20-10-15(16)11-21-13)12-22-18(23)3-2-14-4-7-19-8-5-14/h4-5,7-8,11,20H,2-3,6,9-10,12H2,1H3,(H,22,23)
• InChIKey: BQIXESHSVZEPCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.230127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6543841
• LogD (pH = 7.4): -1.0073222
• Log P: 0.491032
• 摩尔折射率: 90.1334 cm^3
• 极化性: 34.698322 Å^3
• 极化表面积: 66.91 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: -0.47
• LOG S: -1.07
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5