N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 781534
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12c(ncnc1CCNCC2)NCc1c(n2cncc2)cccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1ccccc1n1cncc1
• InChI: InChI=1S/C18H20N6/c1-2-4-17(24-10-9-20-13-24)14(3-1)11-21-18-15-5-7-19-8-6-16(15)22-12-23-18/h1-4,9-10,12-13,19H,5-8,11H2,(H,21,22,23)
• InChIKey: ZPLNOYDQYCTHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.239689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1370318
• LogD (pH = 7.4): -0.59369123
• Log P: 1.5213307
• 摩尔折射率: 106.5254 cm^3
• 极化性: 36.207012 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.74
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4