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

• ChemBase编号: 677824
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C14H21N7/c1-9-7-17-12(18-9)8-21(2)13-10-3-5-16-6-4-11(10)19-14(15)20-13/h7,16H,3-6,8H2,1-2H3,(H,17,18)(H2,15,19,20)
• InChIKey: DYKJUVYNRMBVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-[(4-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-methyl-N4-[(4-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-methyl-N~4~-[(4-methyl-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: 14.000512
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8879428
• LogD (pH = 7.4): -1.8600578
• Log P: 0.32935858
• 摩尔折射率: 84.3315 cm^3
• 极化性: 30.684881 Å^3
• 极化表面积: 95.75 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: 4
• 质子供体: 3
• Log P: -0.15
• LOG S: -1.47
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3