5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine

• ChemBase编号: 1771
• 分子式: C19H18Cl2N4O2
• 平均质量: 405.27782
• 单一同位素质量: 404.0806812
• SMILES: Clc1cc(Cl)ccc1c1c(CN)c(N)nc(n1)c1cc(OC)cc(c1)OC
• Canonical SMILES: NCc1c(N)nc(nc1c1ccc(cc1Cl)Cl)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)
• InChIKey: RCJFINNFYUNFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine
• IUPAC传统名: 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine
• 别名: 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine

登记号

• PubChem SID: 160965227; 46506717
• PubChem CID: 448436

理论计算性质

JChem

• Acid pKa: 19.768991
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1996894
• LogD (pH = 7.4): 2.7417445
• Log P: 4.156124
• 摩尔折射率: 118.9209 cm^3
• 极化性: 43.044262 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.9
• LOG S: -4.52
• 溶解度: 1.23e-02 g/l

详细说明

DrugBank - DB02004

Drug information: experimental