2,7-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 720437
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)NC(c1cn(nc1)C)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NC(c1cnn(c1)C)C)C
• InChI: InChI=1S/C16H24N6/c1-11(13-9-17-22(4)10-13)18-16-14-5-7-21(3)8-6-15(14)19-12(2)20-16/h9-11H,5-8H2,1-4H3,(H,18,19,20)
• InChIKey: IGDLOROQILTLKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2,7-dimethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2,7-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.766043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1688005
• LogD (pH = 7.4): 0.6727307
• Log P: 1.5305319
• 摩尔折射率: 101.8183 cm^3
• 极化性: 33.13007 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.01
• LOG S: -1.24
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3