2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 749718
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)NCCC)C#N)N)c(nc(s1)N)C
• Canonical SMILES: CCCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1sc(nc1C)N
• InChI: InChI=1S/C17H18N8S/c1-3-4-21-17-22-7-10(8-23-17)11-5-13(25-15(19)12(11)6-18)14-9(2)24-16(20)26-14/h5,7-8H,3-4H2,1-2H3,(H2,19,25)(H2,20,24)(H,21,22,23)
• InChIKey: ZMYLHWQVGIQAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[2-(propylamino)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.700003
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.7897578
• LogD (pH = 7.4): 1.8068572
• Log P: 1.8070794
• 摩尔折射率: 104.3714 cm^3
• 极化性: 39.852554 Å^3
• 极化表面积: 139.42 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: 3
• Log P: 2.31
• LOG S: -4.11
• 极化表面积: 139.42 Å^2
• 可自由旋转的化学键: 5