3-(propan-2-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 735879
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-12(2)17-9-18(26-25-17)20(27)24-16-7-3-6-15-14(16)11-22-19(23-15)13-5-4-8-21-10-13/h4-5,8-12,16H,3,6-7H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: RBWQIXUCZRYNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-isopropyl-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.743635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3264
• LogD (pH = 7.4): 2.333229
• Log P: 2.3352501
• 摩尔折射率: 113.68 cm^3
• 极化性: 39.162598 Å^3
• 极化表面积: 96.45 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: 1.58
• LOG S: -3.19
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4