N4-[(1-benzyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 491871
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1n(ccn1)Cc1ccccc1
• Canonical SMILES: Nc1nc(NCc2nccn2Cc2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N7/c20-19-24-16-7-9-21-8-6-15(16)18(25-19)23-12-17-22-10-11-26(17)13-14-4-2-1-3-5-14/h1-5,10-11,21H,6-9,12-13H2,(H3,20,23,24,25)
• InChIKey: OEIWIBGSJDGHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-benzyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(1-benzylimidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(1-benzyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.286417
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6496594
• LogD (pH = 7.4): -0.68122584
• Log P: 1.5108719
• 摩尔折射率: 105.0145 cm^3
• 极化性: 38.422993 Å^3
• 极化表面积: 93.68 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: 4
• 质子供体: 3
• Log P: 1.41
• LOG S: -1.94
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 5