5-cyclopropyl-3-methyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 776853
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C21H22N6O/c1-12-18(19(27-26-12)13-7-8-13)21(28)25-17-6-2-5-16-15(17)11-23-20(24-16)14-4-3-9-22-10-14/h3-4,9-11,13,17H,2,5-8H2,1H3,(H,25,28)(H,26,27)
• InChIKey: PLFGWGOVHCKQCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.956144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8249644
• LogD (pH = 7.4): 1.8339568
• Log P: 1.8341916
• 摩尔折射率: 116.9442 cm^3
• 极化性: 40.19673 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: 2.71
• LOG S: -4.24
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4