N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 666518
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(nc(cc1C)C)C(C(=O)NCc1c(N(C2CCCCC2)C)nccc1)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C21H31N5O/c1-15-13-16(2)26(24-15)17(3)21(27)23-14-18-9-8-12-22-20(18)25(4)19-10-6-5-7-11-19/h8-9,12-13,17,19H,5-7,10-11,14H2,1-4H3,(H,23,27)
• InChIKey: VFPPYKQTAGNUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.355805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5037208
• LogD (pH = 7.4): 3.1796465
• Log P: 3.204091
• 摩尔折射率: 120.212 cm^3
• 极化性: 41.226772 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6