5-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 823700
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1c(nc(N3CCN(CC3)C)nc1)C)C2)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C18H26N8O/c1-12-10-25(11-16-22-21-14(3)26(12)16)17(27)15-9-19-18(20-13(15)2)24-7-5-23(4)6-8-24/h9,12H,5-8,10-11H2,1-4H3
• InChIKey: BWSXWNPQLAYFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 3,5-dimethyl-7-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.245807
• LogD (pH = 7.4): -0.7759239
• Log P: -0.57644373
• 摩尔折射率: 105.5081 cm^3
• 极化性: 38.255383 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.8
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 2