N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 746881
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H22N6O2/c1-26(12-17-14-7-3-2-4-8-16(14)24-25-17)20(28)15-11-22-18(23-19(15)27)13-6-5-9-21-10-13/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,24,25)(H,22,23,27)
• InChIKey: LNLDZVVESQVHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4-hydroxy-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.740465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1136541
• LogD (pH = 7.4): 3.1214457
• Log P: 3.1217425
• 摩尔折射率: 117.0352 cm^3
• 极化性: 39.784534 Å^3
• 极化表面积: 107.89 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: 6
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.32
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4