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

• ChemBase编号: 745809
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1occc1
• Canonical SMILES: Cc1nc(NCCc2ccco2)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H20N4O/c1-11-18-14-6-8-16-7-5-13(14)15(19-11)17-9-4-12-3-2-10-20-12/h2-3,10,16H,4-9H2,1H3,(H,17,18,19)
• InChIKey: KIVLQQXPYPURBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.883656
• LogD (pH = 7.4): -0.6335088
• Log P: 1.4980062
• 摩尔折射率: 80.4577 cm^3
• 极化性: 29.513227 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.6
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4