N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 455162
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c12c(ncnc1CCNCC2)NCCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H22N6/c1-21-10-12(9-20-21)3-2-6-17-15-13-4-7-16-8-5-14(13)18-11-19-15/h9-11,16H,2-8H2,1H3,(H,17,18,19)
• InChIKey: NJBOLYWSRNYRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(1-methylpyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2655025
• LogD (pH = 7.4): -1.1645827
• Log P: 0.91925615
• 摩尔折射率: 96.8364 cm^3
• 极化性: 31.293032 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 0.64
• LOG S: -0.83
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5