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

• ChemBase编号: 489985
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)C
• InChI: InChI=1S/C18H23N5O3/c1-10-8-11(2)22(5)16(25)14(10)17(26)23-7-6-12-13(9-23)19-18(21(3)4)20-15(12)24/h8H,6-7,9H2,1-5H3,(H,19,20,24)
• InChIKey: JYQKCJPGZWLVHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7659589
• LogD (pH = 7.4): -0.74634445
• Log P: -0.7364954
• 摩尔折射率: 100.6778 cm^3
• 极化性: 36.509953 Å^3
• 极化表面积: 85.32 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: 1
• Log P: -0.03
• LOG S: -3.09
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 2