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

• ChemBase编号: 782697
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1cc(c(cc1)O)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)c1ccc(c(c1)C)O
• InChI: InChI=1S/C19H25N5O2/c1-12-10-13(6-7-16(12)25)18(26)24-9-8-14-15(11-24)20-19(23(4)5)21-17(14)22(2)3/h6-7,10,25H,8-9,11H2,1-5H3
• InChIKey: WEXVHUUBGFXGFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.824336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3458695
• LogD (pH = 7.4): 2.8628092
• Log P: 2.8927488
• 摩尔折射率: 105.1329 cm^3
• 极化性: 37.777615 Å^3
• 极化表面积: 72.8 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: 2.18
• LOG S: -3.07
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3