2-(dimethylamino)-4-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-5-carboxamide

• ChemBase编号: 433034
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n12c(nnc1CCCNC(=O)c1c(nc(nc1)N(C)C)C)cccc2
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C17H21N7O/c1-12-13(11-19-17(20-12)23(2)3)16(25)18-9-6-8-15-22-21-14-7-4-5-10-24(14)15/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,18,25)
• InChIKey: AIZBYBSNLZNUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.104079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19020173
• LogD (pH = 7.4): 0.19140193
• Log P: 0.19141732
• 摩尔折射率: 99.1521 cm^3
• 极化性: 35.184055 Å^3
• 极化表面积: 88.31 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: 1
• Log P: 1.96
• LOG S: -3.35
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 6