1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-amine

• ChemBase编号: 451218
• 分子式: C12H19N5
• 平均质量: 233.31276
• 单一同位素质量: 233.16404563
• SMILES: c1(N2CC(C2)N)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: NC1CN(C1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C12H19N5/c1-8-15-11-3-5-14-4-2-10(11)12(16-8)17-6-9(13)7-17/h9,14H,2-7,13H2,1H3
• InChIKey: HQEVMJODEYSHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-amine
• IUPAC传统名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-amine
• 别名: 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.0737047
• LogD (pH = 7.4): -3.5553772
• Log P: 0.37750083
• 摩尔折射率: 68.4746 cm^3
• 极化性: 25.76744 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.41
• LOG S: 0.63
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 1