4-(1H-pyrazol-4-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]butanamide

• ChemBase编号: 634669
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H22N6O/c27-19(8-1-4-14-10-23-24-11-14)25-17-6-2-7-18-16(17)13-22-20(26-18)15-5-3-9-21-12-15/h3,5,9-13,17H,1-2,4,6-8H2,(H,23,24)(H,25,27)
• InChIKey: GQXZHJUUQCQFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-4-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]butanamide
• IUPAC传统名: 4-(1H-pyrazol-4-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]butanamide
• 别名: 4-(1H-pyrazol-4-yl)-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.227138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.981363
• LogD (pH = 7.4): 1.9901166
• Log P: 1.9902296
• 摩尔折射率: 113.263 cm^3
• 极化性: 39.450497 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.81
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6