2-methyl-3-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol

• ChemBase编号: 839291
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)c1c(c(O)ccc1)C)CC2)N1CCCC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C20H24N4O2/c1-13-15(6-5-7-18(13)25)20(26)24-11-8-16-17(12-24)21-14(2)22-19(16)23-9-3-4-10-23/h5-7,25H,3-4,8-12H2,1-2H3
• InChIKey: MIGMXNBQVLDMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• IUPAC传统名: 2-methyl-3-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• 别名: 2-methyl-3-[(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 9.276187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9689803
• LogD (pH = 7.4): 3.1361825
• Log P: 3.1446168
• 摩尔折射率: 102.9237 cm^3
• 极化性: 37.67075 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.19
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2