3-chloro-5-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 667080
• 分子式: C15H16ClN5O3
• 平均质量: 349.77224
• 单一同位素质量: 349.09416708
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1cc(c(=O)[nH]c1)Cl)CC2)N(C)C
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C15H16ClN5O3/c1-20(2)15-18-11-7-21(4-3-9(11)12(22)19-15)14(24)8-5-10(16)13(23)17-6-8/h5-6H,3-4,7H2,1-2H3,(H,17,23)(H,18,19,22)
• InChIKey: IQSFGLLUASIYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyridin-2-one
• 别名: 7-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.633695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9231037
• LogD (pH = 7.4): -0.91946787
• Log P: -0.897009
• 摩尔折射率: 90.3962 cm^3
• 极化性: 32.92679 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 2
• Log P: -1.41
• LOG S: -1.86
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2