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

• ChemBase编号: 853100
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1cc(c(cc1)O)Cl)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H22ClN5O2/c1-22(2)16-12-7-8-24(10-14(12)20-18(21-16)23(3)4)17(26)11-5-6-15(25)13(19)9-11/h5-6,9,25H,7-8,10H2,1-4H3
• InChIKey: MPFBXAZPQCDNPH-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-chlorophenol
• IUPAC传统名: 4-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-chlorophenol
• 别名: 4-{[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-2-chlorophenol

理论计算性质

JChem

• Acid pKa: 6.989621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4216216
• LogD (pH = 7.4): 2.3971274
• Log P: 2.6789567
• 摩尔折射率: 104.8965 cm^3
• 极化性: 37.93915 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: 2.48
• LOG S: -3.48
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3