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

• ChemBase编号: 669792
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1ccc(cc1)O)CC2)N(C)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C21H21N5O2/c1-25(2)20-17-9-12-26(21(28)15-3-5-16(27)6-4-15)13-18(17)23-19(24-20)14-7-10-22-11-8-14/h3-8,10-11,27H,9,12-13H2,1-2H3
• InChIKey: LSUDCHHNINHJJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.456924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8510735
• LogD (pH = 7.4): 2.8425925
• Log P: 2.879309
• 摩尔折射率: 118.9713 cm^3
• 极化性: 40.55606 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: 0.9
• LOG S: -2.13
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3