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

• ChemBase编号: 826721
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: n1c(nc2c(c1NCCS(=O)(=O)C)CCNCC2)c1occc1
• Canonical SMILES: CS(=O)(=O)CCNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C15H20N4O3S/c1-23(20,21)10-8-17-14-11-4-6-16-7-5-12(11)18-15(19-14)13-3-2-9-22-13/h2-3,9,16H,4-8,10H2,1H3,(H,17,18,19)
• InChIKey: GLIPEVAMVCWWEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9153862
• LogD (pH = 7.4): -1.5665784
• Log P: 0.31422746
• 摩尔折射率: 99.8338 cm^3
• 极化性: 34.565437 Å^3
• 极化表面积: 97.12 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: 6
• 质子供体: 2
• Log P: -1.19
• LOG S: 0.37
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5