5-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 425371
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1c(=O)[nH]cnc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cnc[nH]c1=O)C
• InChI: InChI=1S/C16H21N7O2/c1-21(2)13-10-5-6-23(8-12(10)19-16(20-13)22(3)4)15(25)11-7-17-9-18-14(11)24/h7,9H,5-6,8H2,1-4H3,(H,17,18,24)
• InChIKey: HTCLSNMCJXFHHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.153636
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.46523488
• LogD (pH = 7.4): 0.06083294
• Log P: 0.081524365
• 摩尔折射率: 95.7301 cm^3
• 极化性: 34.42175 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.53
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3