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

• ChemBase编号: 706579
• 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)c1c(c(O)ccc1)C)CC2)N(C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C19H25N5O2/c1-12-13(7-6-8-16(12)25)18(26)24-10-9-14-15(11-24)20-19(23(4)5)21-17(14)22(2)3/h6-8,25H,9-11H2,1-5H3
• InChIKey: ZWXSNKZCVXSDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-methylphenol
• IUPAC传统名: 3-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-methylphenol
• 别名: 3-{[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: 9.276341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.346003
• LogD (pH = 7.4): 2.873077
• Log P: 2.8927488
• 摩尔折射率: 105.1329 cm^3
• 极化性: 37.779045 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: 2.2
• LOG S: -3.09
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3