3-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol

• ChemBase编号: 467277
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)c1cc(O)ccc1)CC2)N(C)C
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1
• InChI: InChI=1S/C21H21N5O2/c1-25(2)20-16-9-11-26(21(28)14-6-5-7-15(27)12-14)13-18(16)23-19(24-20)17-8-3-4-10-22-17/h3-8,10,12,27H,9,11,13H2,1-2H3
• InChIKey: WGYAIDIBESWLBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.264818
• LogD (pH = 7.4): 3.2501576
• Log P: 3.266422
• 摩尔折射率: 118.5993 cm^3
• 极化性: 40.564995 Å^3
• 极化表面积: 82.45 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: 1.1
• LOG S: -2.3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3