3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)propanamide

• ChemBase编号: 648906
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: c1(nc(c(cn1)C(NC(=O)CCc1nc([nH]n1)N)C)C)N(C1CCCCC1)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N(C1CCCCC1)C)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H30N8O/c1-12(22-17(28)10-9-16-24-18(20)26-25-16)15-11-21-19(23-13(15)2)27(3)14-7-5-4-6-8-14/h11-12,14H,4-10H2,1-3H3,(H,22,28)(H3,20,24,25,26)
• InChIKey: SFGXYIHWJSNYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)propanamide
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)propanamide
• 别名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.454684
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.1442227
• LogD (pH = 7.4): 2.148837
• Log P: 2.1849852
• 摩尔折射率: 111.0058 cm^3
• 极化性: 40.69986 Å^3
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.56
• LOG S: -3.35
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 7