N2-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine

• ChemBase编号: 551204
• 分子式: C20H26ClN5
• 平均质量: 371.90694
• 单一同位素质量: 371.18767354
• SMILES: n1c(nc2c(c1NC)CCC2)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: CNc1nc(NC2CCCN(C2)Cc2ccc(cc2)Cl)nc2c1CCC2
• InChI: InChI=1S/C20H26ClN5/c1-22-19-17-5-2-6-18(17)24-20(25-19)23-16-4-3-11-26(13-16)12-14-7-9-15(21)10-8-14/h7-10,16H,2-6,11-13H2,1H3,(H2,22,23,24,25)
• InChIKey: NXFUTHJJSMAYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• IUPAC传统名: N2-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• 别名: N~2~-[1-(4-chlorobenzyl)-3-piperidinyl]-N~4~-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.531153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7947503
• LogD (pH = 7.4): 3.4864848
• Log P: 3.9628637
• 摩尔折射率: 110.4745 cm^3
• 极化性: 40.594063 Å^3
• 极化表面积: 53.08 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: 3.44
• LOG S: -3.84
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5