4-[3-(1-methoxyethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 637656
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(cc(nc1N)c1cc(C(OC)C)ccc1)N1CCN(CC1)C
• Canonical SMILES: COC(c1cccc(c1)c1cc(nc(n1)N)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H25N5O/c1-13(24-3)14-5-4-6-15(11-14)16-12-17(21-18(19)20-16)23-9-7-22(2)8-10-23/h4-6,11-13H,7-10H2,1-3H3,(H2,19,20,21)
• InChIKey: WNEWUDBGJGSMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxyethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(1-methoxyethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-[3-(1-methoxyethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.736225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24773724
• LogD (pH = 7.4): 2.3219953
• Log P: 2.774644
• 摩尔折射率: 98.911 cm^3
• 极化性: 37.992207 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.42
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4