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

• ChemBase编号: 859248
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(nccc1N)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Nc1ccnc(n1)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H25N5/c19-17-10-11-20-18(22-17)21-16-9-5-13-23(14-16)12-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-11,16H,4-5,8-9,12-14H2,(H3,19,20,21,22)
• InChIKey: DSRBLPWTBMHJGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92798096
• LogD (pH = 7.4): 1.3171941
• Log P: 2.9087431
• 摩尔折射率: 97.0749 cm^3
• 极化性: 35.871002 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.25
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6