N4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)pyrimidine-4,6-diamine

• ChemBase编号: 822000
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(nc(cc1NCC1Cc2c(OC1)c(OC)ccc2)N)SC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1cc(N)nc(n1)SC
• InChI: InChI=1S/C16H20N4O2S/c1-21-12-5-3-4-11-6-10(9-22-15(11)12)8-18-14-7-13(17)19-16(20-14)23-2/h3-5,7,10H,6,8-9H2,1-2H3,(H3,17,18,19,20)
• InChIKey: DYFRAMZACWYHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)pyrimidine-4,6-diamine
• IUPAC传统名: N4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)pyrimidine-4,6-diamine
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(methylthio)pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0362402
• LogD (pH = 7.4): 2.3391924
• Log P: 2.8202944
• 摩尔折射率: 95.8836 cm^3
• 极化性: 35.088963 Å^3
• 极化表面积: 82.29 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.13
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 5