N-{[3-(dimethylamino)thiolan-3-yl]methyl}-6-methoxypyrimidin-4-amine

• ChemBase编号: 717170
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: C1(N(C)C)(CNc2ncnc(c2)OC)CCSC1
• Canonical SMILES: COc1ncnc(c1)NCC1(CSCC1)N(C)C
• InChI: InChI=1S/C12H20N4OS/c1-16(2)12(4-5-18-8-12)7-13-10-6-11(17-3)15-9-14-10/h6,9H,4-5,7-8H2,1-3H3,(H,13,14,15)
• InChIKey: ISFSUCZAOUVIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-6-methoxypyrimidin-4-amine
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.571825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0690362
• LogD (pH = 7.4): -0.37844065
• Log P: 1.1329637
• 摩尔折射率: 77.6567 cm^3
• 极化性: 28.949226 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 2.48
• LOG S: -2.27
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5