N-[2-methoxy-1-(pyridin-2-yl)ethyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 721180
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(NC(c2ncccc2)COC)cc(n1)C)N1CCCCC1
• Canonical SMILES: COCC(c1ccccn1)Nc1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C18H25N5O/c1-14-12-17(22-18(20-14)23-10-6-3-7-11-23)21-16(13-24-2)15-8-4-5-9-19-15/h4-5,8-9,12,16H,3,6-7,10-11,13H2,1-2H3,(H,20,21,22)
• InChIKey: PTCMGMDGTJUBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.130106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8962094
• LogD (pH = 7.4): 2.191288
• Log P: 2.6387906
• 摩尔折射率: 97.06 cm^3
• 极化性: 35.964928 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.61
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6