6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

• ChemBase编号: 2763
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(nc(nc1ncc(c2C)/C=C\c1c(ccc(c1)OC)OC)N)N
• Canonical SMILES: COc1ccc(cc1/C=C\c1cnc2c(c1C)c(N)nc(n2)N)OC
• InChI: InChI=1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-
• InChIKey: WNDJHUNKXPAREB-PLNGDYQASA-N

名称和登记号

名称

• IUPAC标准名: 6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
• IUPAC传统名: 6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
• 别名: Sri-9662

登记号

• PubChem SID: 160966211; 46506463
• PubChem CID: 446753

理论计算性质

JChem

• Acid pKa: 16.062822
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6752582
• LogD (pH = 7.4): 2.685573
• Log P: 2.6857061
• 摩尔折射率: 101.2991 cm^3
• 极化性: 36.736477 Å^3
• 极化表面积: 109.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.65
• LOG S: -4.09
• 溶解度: 2.73e-02 g/l

详细说明

DrugBank - DB03060

Drug information: experimental