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

• ChemBase编号: 795416
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C18H23N5O2/c1-11(2)14-6-5-13(17(24)21-14)18(25)23-8-7-12-15(9-23)19-10-20-16(12)22(3)4/h5-6,10-11H,7-9H2,1-4H3,(H,21,24)
• InChIKey: VZXWSBOKZKCGFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9380618
• LogD (pH = 7.4): 0.95844245
• Log P: 0.958907
• 摩尔折射率: 99.3563 cm^3
• 极化性: 35.945076 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.2
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3