N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 387194
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H22N6O/c1-14-17-4-2-3-5-18(17)27-19(26-14)8-11-23-21(28)16-12-24-20(25-13-16)15-6-9-22-10-7-15/h6-7,9-10,12-13H,2-5,8,11H2,1H3,(H,23,28)
• InChIKey: JSCADOKPWHLCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.137801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1367683
• LogD (pH = 7.4): 2.139036
• Log P: 2.1390655
• 摩尔折射率: 117.0885 cm^3
• 极化性: 40.489197 Å^3
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.54
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 5