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

• ChemBase编号: 344206
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c2c(cnc1C)CNCC2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H27N5O/c1-12-18(17-7-8-20-9-15(17)10-21-12)11-22-19(25)6-5-16-13(2)23-24(4)14(16)3/h10,20H,5-9,11H2,1-4H3,(H,22,25)
• InChIKey: LKZWQGWIOAOVKQ-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-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.383576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5638747
• LogD (pH = 7.4): -1.029149
• Log P: 0.46749598
• 摩尔折射率: 110.9349 cm^3
• 极化性: 37.689857 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: -0.11
• LOG S: -1.61
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5