3-{2-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 660057
• 分子式: C15H22N8O2
• 平均质量: 346.38758
• 单一同位素质量: 346.18657198
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)Cc1[nH]c(=O)[nH]n1)CC2)N(C)C
• Canonical SMILES: O=c1[nH]nc([nH]1)CC(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C15H22N8O2/c1-21(2)13-9-5-6-23(8-10(9)16-14(18-13)22(3)4)12(24)7-11-17-15(25)20-19-11/h5-8H2,1-4H3,(H2,17,19,20,25)
• InChIKey: UVWOWKDCOPILAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.468435
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.16288662
• LogD (pH = 7.4): 0.3375489
• Log P: 0.38443398
• 摩尔折射率: 94.3063 cm^3
• 极化性: 33.99944 Å^3
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.87
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 4