N2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase编号: 476794
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1c(nccc1N)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: Nc1ccnc(n1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C17H23N5/c18-16-8-10-19-17(21-16)20-15-7-4-11-22(13-15)12-9-14-5-2-1-3-6-14/h1-3,5-6,8,10,15H,4,7,9,11-13H2,(H3,18,19,20,21)
• InChIKey: VSEALYZHHYQYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• 别名: N~2~-[1-(2-phenylethyl)-3-piperidinyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 14.891064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2315165
• LogD (pH = 7.4): 1.0796375
• Log P: 2.4641745
• 摩尔折射率: 92.4739 cm^3
• 极化性: 34.02604 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: 1.53
• LOG S: -1.67
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5