N2,N2,N4-trimethyl-N4-[2-(methylsulfanyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 426123
• 分子式: C14H25N5S
• 平均质量: 295.4468
• 单一同位素质量: 295.18306683
• SMILES: n1c(nc2c(c1N(CCSC)C)CCNCC2)N(C)C
• Canonical SMILES: CSCCN(c1nc(nc2c1CCNCC2)N(C)C)C
• InChI: InChI=1S/C14H25N5S/c1-18(2)14-16-12-6-8-15-7-5-11(12)13(17-14)19(3)9-10-20-4/h15H,5-10H2,1-4H3
• InChIKey: MMASMMRAYYQHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4-trimethyl-N4-[2-(methylsulfanyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2,N2,N4-trimethyl-N4-[2-(methylsulfanyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~,N~2~,N~4~-trimethyl-N~4~-[2-(methylthio)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2188543
• LogD (pH = 7.4): 0.08503298
• Log P: 2.2481577
• 摩尔折射率: 89.6997 cm^3
• 极化性: 32.92839 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.2
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5