2-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 738232
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(NCc2nc(C)c3c(n2)CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H26N6/c1-12-14-5-3-4-6-16(14)25-18(22-12)11-21-19-15-7-9-20-10-8-17(15)23-13(2)24-19/h20H,3-11H2,1-2H3,(H,21,23,24)
• InChIKey: OZQULBPHGFDYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.308247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9555477
• LogD (pH = 7.4): 0.2847501
• Log P: 2.4142444
• 摩尔折射率: 101.0263 cm^3
• 极化性: 37.33589 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 3