5-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 665558
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1cnc(nc1)C1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H26N6O/c1-20-19(26)17-15-12-25(8-7-16(15)23-24-17)11-13-9-21-18(22-10-13)14-5-3-2-4-6-14/h9-10,14H,2-8,11-12H2,1H3,(H,20,26)(H,23,24)
• InChIKey: KXMDPIVPXHYPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.819251
• LogD (pH = 7.4): 1.4679073
• Log P: 1.4919648
• 摩尔折射率: 101.976 cm^3
• 极化性: 37.952755 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.67
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4