2-(dimethylamino)-7-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 701582
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1cc3ncn(c3cc1)CCO)CC2)N(C)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H22N6O3/c1-23(2)19-21-15-10-24(6-5-13(15)17(27)22-19)18(28)12-3-4-16-14(9-12)20-11-25(16)7-8-26/h3-4,9,11,26H,5-8,10H2,1-2H3,(H,21,22,27)
• InChIKey: FUVXUIIRBLGHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.00631
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6539017
• LogD (pH = 7.4): -0.5698058
• Log P: -0.5590495
• 摩尔折射率: 104.9741 cm^3
• 极化性: 39.672256 Å^3
• 极化表面积: 103.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.53
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 4