5-amino-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 695561
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(cc([nH]n1)N)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1n[nH]c(c1)N)CCc1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-25(10-7-14-6-2-3-8-20-14)17-13(5-4-9-21-17)12-22-18(26)15-11-16(19)24-23-15/h2-6,8-9,11H,7,10,12H2,1H3,(H,22,26)(H3,19,23,24)
• InChIKey: FRIJMPQZSCKZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7675495
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.067630045
• LogD (pH = 7.4): 1.0004442
• Log P: 1.0325489
• 摩尔折射率: 101.1329 cm^3
• 极化性: 36.94452 Å^3
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.01
• LOG S: -1.78
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 7