N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 677982
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H23N5O/c1-12-8-13(2)22(21-12)11-17(5-6-17)10-20-16(23)14-4-7-19-15(9-14)18-3/h4,7-9H,5-6,10-11H2,1-3H3,(H,18,19)(H,20,23)
• InChIKey: AYJFEUTXXPVKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(methylamino)pyridine-4-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.331101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.925246
• LogD (pH = 7.4): 1.0241266
• Log P: 1.0255468
• 摩尔折射率: 102.9396 cm^3
• 极化性: 33.65629 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.38
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6