2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)acetamide

• ChemBase编号: 843470
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cc1c(=O)[nH]c(nc1C)C)C(C)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C18H27N7O2/c1-10(2)16(17-24-23-14-5-6-19-7-8-25(14)17)22-15(26)9-13-11(3)20-12(4)21-18(13)27/h10,16,19H,5-9H2,1-4H3,(H,22,26)(H,20,21,27)
• InChIKey: DSOZECOOPLNNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.401236
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.296608
• LogD (pH = 7.4): -2.8062708
• Log P: -1.706206
• 摩尔折射率: 103.3134 cm^3
• 极化性: 38.58565 Å^3
• 极化表面积: 113.3 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: 6
• 质子供体: 3
• Log P: -0.52
• LOG S: -2.79
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 5