N-{[3-(dimethylamino)thiolan-3-yl]methyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 653504
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: c1(nc(cc(n1)C)NCC1(N(C)C)CCSC1)c1cnccc1
• Canonical SMILES: Cc1cc(NCC2(CSCC2)N(C)C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H23N5S/c1-13-9-15(19-11-17(22(2)3)6-8-23-12-17)21-16(20-13)14-5-4-7-18-10-14/h4-5,7,9-10H,6,8,11-12H2,1-3H3,(H,19,20,21)
• InChIKey: KTLOVWZJONPTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.59683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7666847
• LogD (pH = 7.4): 0.3948989
• Log P: 1.9452938
• 摩尔折射率: 108.7257 cm^3
• 极化性: 37.577812 Å^3
• 极化表面积: 53.94 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: 2.76
• LOG S: -2.95
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5