N-{[3-(dimethylamino)thiolan-3-yl]methyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 434231
• 分子式: C15H22N6S
• 平均质量: 318.44038
• 单一同位素质量: 318.16266573
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCC1(N(C)C)CCSC1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCC1(CSCC1)N(C)C
• InChI: InChI=1S/C15H22N6S/c1-20(2)15(5-7-22-11-15)10-17-14-16-6-4-13(19-14)12-8-18-21(3)9-12/h4,6,8-9H,5,7,10-11H2,1-3H3,(H,16,17,19)
• InChIKey: ANBDLXAPRSSYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.828309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8619707
• LogD (pH = 7.4): -0.19546199
• Log P: 1.2414416
• 摩尔折射率: 104.1801 cm^3
• 极化性: 35.95814 Å^3
• 极化表面积: 58.87 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: 1.94
• LOG S: -2.17
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5