N4-{[3-(dimethylamino)thiolan-3-yl]methyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase编号: 674189
• 分子式: C15H27N5S
• 平均质量: 309.47338
• 单一同位素质量: 309.19871689
• SMILES: n1c(nc(c(c1NCC1(N(C)C)CCSC1)C)C)N(C)C
• Canonical SMILES: CN(c1nc(NCC2(CCSC2)N(C)C)c(c(n1)C)C)C
• InChI: InChI=1S/C15H27N5S/c1-11-12(2)17-14(19(3)4)18-13(11)16-9-15(20(5)6)7-8-21-10-15/h7-10H2,1-6H3,(H,16,17,18)
• InChIKey: OSLJMNYOLGRGBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[3-(dimethylamino)thiolan-3-yl]methyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[3-(dimethylamino)thiolan-3-yl]methyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• 别名: N~4~-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-N~2~,N~2~,5,6-tetramethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7106721
• LogD (pH = 7.4): 0.20782904
• Log P: 2.1277988
• 摩尔折射率: 94.8873 cm^3
• 极化性: 34.77408 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: 3.38
• LOG S: -3.34
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5