4-(propan-2-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-2-amine

• ChemBase编号: 469428
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: n1c(scc1CCNc1nc(ccn1)C(C)C)c1ccncc1
• Canonical SMILES: CC(c1ccnc(n1)NCCc1csc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H19N5S/c1-12(2)15-6-10-20-17(22-15)19-9-5-14-11-23-16(21-14)13-3-7-18-8-4-13/h3-4,6-8,10-12H,5,9H2,1-2H3,(H,19,20,22)
• InChIKey: VJQQPFCEXFLNLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-2-amine
• 别名: 4-isopropyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.749297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.065063
• LogD (pH = 7.4): 3.0847843
• Log P: 3.0850403
• 摩尔折射率: 103.5979 cm^3
• 极化性: 35.470406 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.7
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6