2-(1H-1,2,4-triazol-1-ylmethyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 828498
• 分子式: C10H12N6O
• 平均质量: 232.24188
• 单一同位素质量: 232.10725903
• SMILES: c12c(=O)[nH]c(nc1CNCC2)Cn1ncnc1
• Canonical SMILES: C(n1cncn1)c1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C10H12N6O/c17-10-7-1-2-11-3-8(7)14-9(15-10)4-16-6-12-5-13-16/h5-6,11H,1-4H2,(H,14,15,17)
• InChIKey: MQJURZYVGBIMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,4-triazol-1-ylmethyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(1,2,4-triazol-1-ylmethyl)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(1H-1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.073451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.32571
• LogD (pH = 7.4): -2.6122422
• Log P: -2.0181274
• 摩尔折射率: 73.3465 cm^3
• 极化性: 22.808138 Å^3
• 极化表面积: 84.2 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: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -1.61
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2