N,2-dimethyl-6-(piperidin-3-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 456335
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: n1c(scc1CN(c1nc(nc(c1)C1CNCCC1)C)C)C(C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H27N5S/c1-12(2)18-22-15(11-24-18)10-23(4)17-8-16(20-13(3)21-17)14-6-5-7-19-9-14/h8,11-12,14,19H,5-7,9-10H2,1-4H3
• InChIKey: KIAAOAXDGQBKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(piperidin-3-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2-dimethyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18463044
• LogD (pH = 7.4): 1.3422608
• Log P: 3.6091607
• 摩尔折射率: 99.8988 cm^3
• 极化性: 37.857243 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: 2.85
• LOG S: -3.15
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5