6-(propan-2-yl)-N4-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 694283
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: c1(nc(cs1)CCNc1nc(nc(c1)C(C)C)N)c1ncccn1
• Canonical SMILES: Nc1nc(NCCc2csc(n2)c2ncccn2)cc(n1)C(C)C
• InChI: InChI=1S/C16H19N7S/c1-10(2)12-8-13(23-16(17)22-12)18-7-4-11-9-24-15(21-11)14-19-5-3-6-20-14/h3,5-6,8-10H,4,7H2,1-2H3,(H3,17,18,22,23)
• InChIKey: HGICXGNZGHNEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-N4-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.998264
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1302822
• LogD (pH = 7.4): 2.3527884
• Log P: 2.8944235
• 摩尔折射率: 117.7079 cm^3
• 极化性: 35.097668 Å^3
• 极化表面积: 102.5 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: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.29
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 6