N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase编号: 619448
• 分子式: C14H24N4S
• 平均质量: 280.43216
• 单一同位素质量: 280.17216779
• SMILES: n1c(c(cnc1C)CC)NCC1(N(C)C)CCSC1
• Canonical SMILES: CCc1cnc(nc1NCC1(CSCC1)N(C)C)C
• InChI: InChI=1S/C14H24N4S/c1-5-12-8-15-11(2)17-13(12)16-9-14(18(3)4)6-7-19-10-14/h8H,5-7,9-10H2,1-4H3,(H,15,16,17)
• InChIKey: BVQWDZSNTCWMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.719893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8536752
• LogD (pH = 7.4): 0.4780166
• Log P: 2.0550396
• 摩尔折射率: 85.1466 cm^3
• 极化性: 31.795582 Å^3
• 极化表面积: 41.05 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: 3.05
• LOG S: -2.85
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5