methyl 5-[4-amino-2-(morpholin-4-yl)-7-oxo-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-5-yl]-2-hydroxybenzoate

• ChemBase编号: 674160
• 分子式: C19H21N5O5
• 平均质量: 399.40054
• 单一同位素质量: 399.1542688
• SMILES: c12nc(nc(c1C(c1cc(C(=O)OC)c(cc1)O)CC(=O)N2)N)N1CCOCC1
• Canonical SMILES: COC(=O)c1cc(ccc1O)C1CC(=O)Nc2c1c(N)nc(n2)N1CCOCC1
• InChI: InChI=1S/C19H21N5O5/c1-28-18(27)12-8-10(2-3-13(12)25)11-9-14(26)21-17-15(11)16(20)22-19(23-17)24-4-6-29-7-5-24/h2-3,8,11,25H,4-7,9H2,1H3,(H3,20,21,22,23,26)
• InChIKey: IUROPEQMXXVZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-amino-2-(morpholin-4-yl)-7-oxo-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-5-yl]-2-hydroxybenzoate
• IUPAC传统名: methyl 5-[4-amino-2-(morpholin-4-yl)-7-oxo-5H,6H,8H-pyrido[2,3-d]pyrimidin-5-yl]-2-hydroxybenzoate
• 别名: methyl 5-(4-amino-2-morpholin-4-yl-7-oxo-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-hydroxybenzoate

理论计算性质

JChem

• Acid pKa: 9.680729
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.6242765
• LogD (pH = 7.4): 2.269555
• Log P: 2.2921617
• 摩尔折射率: 108.2765 cm^3
• 极化性: 38.87624 Å^3
• 极化表面积: 139.9 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: 7
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.46
• 极化表面积: 139.9 Å^2
• 可自由旋转的化学键: 4