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

• ChemBase编号: 746107
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCCCCc1ncccc1
• Canonical SMILES: CCc1nc(NCCCCc2ccccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H27N5/c1-2-18-23-17-10-14-20-13-9-16(17)19(24-18)22-12-6-4-8-15-7-3-5-11-21-15/h3,5,7,11,20H,2,4,6,8-10,12-14H2,1H3,(H,22,23,24)
• InChIKey: ISDXHVRRBIEVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[4-(pyridin-2-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-N-[4-(pyridin-2-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-N-(4-pyridin-2-ylbutyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• LogD (pH = 7.4): 0.69399416
• Log P: 2.8289871
• 摩尔折射率: 99.2046 cm^3
• 极化性: 37.2777 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8591381

Provided by Chembridge

• Log P: 2.5
• LOG S: -1.4
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2