N-{[4-(2-methoxyethoxy)phenyl]methyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 520928
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)CNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H26N4O2/c1-14-22-18-8-10-20-9-7-17(18)19(23-14)21-13-15-3-5-16(6-4-15)25-12-11-24-2/h3-6,20H,7-13H2,1-2H3,(H,21,22,23)
• InChIKey: PLPUWEFLUHBNOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.672855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3205825
• LogD (pH = 7.4): -0.07611625
• Log P: 2.0542047
• 摩尔折射率: 100.7081 cm^3
• 极化性: 37.770966 Å^3
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.0
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 7