N2-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N4-ethylpyrimidine-2,4-diamine

• ChemBase编号: 635736
• 分子式: C18H24ClN5
• 平均质量: 345.86966
• 单一同位素质量: 345.17202347
• SMILES: n1c(nccc1NCC)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: CCNc1ccnc(n1)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN5/c1-2-20-17-9-10-21-18(23-17)22-16-4-3-11-24(13-16)12-14-5-7-15(19)8-6-14/h5-10,16H,2-4,11-13H2,1H3,(H2,20,21,22,23)
• InChIKey: LHDUAGBPOOLITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N4-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N4-ethylpyrimidine-2,4-diamine
• 别名: N~2~-[1-(4-chlorobenzyl)-3-piperidinyl]-N~4~-ethyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 14.8714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8053404
• LogD (pH = 7.4): 3.0201352
• Log P: 3.43807
• 摩尔折射率: 102.7657 cm^3
• 极化性: 37.795517 Å^3
• 极化表面积: 53.08 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: 2.85
• LOG S: -3.15
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6