4-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 497007
• 分子式: C12H13N5O
• 平均质量: 243.26452
• 单一同位素质量: 243.11201006
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C12H13N5O/c1-9-3-7-16(8-4-9)11(18)10-14-12-13-5-2-6-17(12)15-10/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: IFSHZOANJDLWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-dihydro-2H-pyridine
• 别名: 2-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2147669
• LogD (pH = 7.4): 1.2147669
• Log P: 1.2147669
• 摩尔折射率: 79.5242 cm^3
• 极化性: 24.479097 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.37
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 1