6-{[(cyclopropylmethyl)(propyl)amino]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 831779
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC1CC1)CCC)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: CCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCCn1nc(cc1C)C)CC1CC1
• InChI: InChI=1S/C21H31N5O2/c1-4-10-25(13-17-5-6-17)14-18-7-8-19(21(28)23-18)20(27)22-9-11-26-16(3)12-15(2)24-26/h7-8,12,17H,4-6,9-11,13-14H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: HLPQWPXCAFEBRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(cyclopropylmethyl)(propyl)amino]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[(cyclopropylmethyl)(propyl)amino]methyl}-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[(cyclopropylmethyl)(propyl)amino]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.238921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1125298
• LogD (pH = 7.4): -0.5310204
• Log P: 0.84708875
• 摩尔折射率: 123.8763 cm^3
• 极化性: 42.132233 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -4.43
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 8