2-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methoxyphenol

• ChemBase编号: 424605
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1c(c(OC)ccc1)O)CC2)N(C)C
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-22(2)17-12-9-10-24(11-14(12)20-19(21-17)23(3)4)18(26)13-7-6-8-15(27-5)16(13)25/h6-8,25H,9-11H2,1-5H3
• InChIKey: DRLCEXFGJQQDNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.71208
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3247168
• LogD (pH = 7.4): 2.8371508
• Log P: 2.8716562
• 摩尔折射率: 106.5549 cm^3
• 极化性: 38.555084 Å^3
• 极化表面积: 82.03 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: 1
• Log P: 2.45
• LOG S: -4.0
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4