4-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 335479
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ccncc3)N(C)C)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1c[nH]c(=O)[nH]1)c1ccncc1)C
• InChI: InChI=1S/C18H19N7O2/c1-24(2)16-12-5-8-25(17(26)13-9-20-18(27)22-13)10-14(12)21-15(23-16)11-3-6-19-7-4-11/h3-4,6-7,9H,5,8,10H2,1-2H3,(H2,20,22,27)
• InChIKey: FPXSLKVRAHYFDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.122177
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5465097
• LogD (pH = 7.4): 1.5662392
• Log P: 1.5744492
• 摩尔折射率: 111.3261 cm^3
• 极化性: 37.506046 Å^3
• 极化表面积: 103.35 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: 2
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 3