N4-[(1-benzylpiperidin-3-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 746890
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(nc(cc1NCC1CN(Cc2ccccc2)CCC1)C)N
• Canonical SMILES: Cc1cc(NCC2CCCN(C2)Cc2ccccc2)nc(n1)N
• InChI: InChI=1S/C18H25N5/c1-14-10-17(22-18(19)21-14)20-11-16-8-5-9-23(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,10,16H,5,8-9,11-13H2,1H3,(H3,19,20,21,22)
• InChIKey: OJTADSOESYWMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-benzylpiperidin-3-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1-benzylpiperidin-3-yl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(1-benzylpiperidin-3-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.048635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6910627
• LogD (pH = 7.4): -0.041973837
• Log P: 2.351638
• 摩尔折射率: 97.2504 cm^3
• 极化性: 35.866478 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -2.81
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5