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

• ChemBase编号: 607914
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(c(C(=O)NCCc2nc3c(c(n2)C)CCCC3)cn1)C)N(C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)NCCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C19H26N6O/c1-12-14-7-5-6-8-16(14)24-17(22-12)9-10-20-18(26)15-11-21-19(25(3)4)23-13(15)2/h11H,5-10H2,1-4H3,(H,20,26)
• InChIKey: RQGAUYRKXNYHGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.098101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9982548
• LogD (pH = 7.4): 1.99957
• Log P: 1.9995869
• 摩尔折射率: 102.8004 cm^3
• 极化性: 37.70836 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.26
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5