2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 519640
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H20N6O3/c1-12-21-18-20-9-15(17(26)24(18)22-12)16(25)23(11-14-6-4-8-27-14)10-13-5-2-3-7-19-13/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,20,21,22)
• InChIKey: UOXHXJDXMKXZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 2-methyl-7-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.967124
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1504918
• LogD (pH = 7.4): 1.1669234
• Log P: 1.1682864
• 摩尔折射率: 98.7235 cm^3
• 极化性: 36.597336 Å^3
• 极化表面积: 102.24 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: 1
• Log P: -1.09
• LOG S: -0.97
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5