2-(dimethylamino)-7-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 319371
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(nc(nc1)C(C)C)C)CC2)N(C)C
• Canonical SMILES: CC(c1ncc(c(n1)C)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)C
• InChI: InChI=1S/C18H24N6O2/c1-10(2)15-19-8-13(11(3)20-15)17(26)24-7-6-12-14(9-24)21-18(23(4)5)22-16(12)25/h8,10H,6-7,9H2,1-5H3,(H,21,22,25)
• InChIKey: JDXXEAUUNCWEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.95809126
• LogD (pH = 7.4): 0.9782744
• Log P: 0.9884725
• 摩尔折射率: 99.9562 cm^3
• 极化性: 36.580055 Å^3
• 极化表面积: 90.79 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: -0.09
• LOG S: -3.03
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3