2-ethyl-N-[3-(pyridin-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 776911
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCCCc1ccncc1
• Canonical SMILES: CCc1nc(NCCCc2ccncc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H25N5/c1-2-17-22-16-8-13-20-12-7-15(16)18(23-17)21-9-3-4-14-5-10-19-11-6-14/h5-6,10-11,20H,2-4,7-9,12-13H2,1H3,(H,21,22,23)
• InChIKey: AIRCRMUSJQUFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[3-(pyridin-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-N-[3-(pyridin-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-N-(3-pyridin-4-ylpropyl)-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): -1.228662
• LogD (pH = 7.4): 0.3427419
• Log P: 2.4790962
• 摩尔折射率: 95.0274 cm^3
• 极化性: 35.432133 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -0.88
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6