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

• ChemBase编号: 536327
• 分子式: C16H18N8S
• 平均质量: 354.43272
• 单一同位素质量: 354.13751362
• SMILES: c1(nc(cc(n1)N)NCc1nc(sc1)c1ncccn1)N1CCCC1
• Canonical SMILES: Nc1cc(NCc2csc(n2)c2ncccn2)nc(n1)N1CCCC1
• InChI: InChI=1S/C16H18N8S/c17-12-8-13(23-16(22-12)24-6-1-2-7-24)20-9-11-10-25-15(21-11)14-18-4-3-5-19-14/h3-5,8,10H,1-2,6-7,9H2,(H3,17,20,22,23)
• InChIKey: HBYBZPFAWFANEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.257137
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.2036881
• LogD (pH = 7.4): 2.4062476
• Log P: 2.5211368
• 摩尔折射率: 121.4987 cm^3
• 极化性: 35.685963 Å^3
• 极化表面积: 105.74 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.28
• 极化表面积: 105.74 Å^2
• 可自由旋转的化学键: 5