4-methyl-6-[4-({[3-(pyrrolidin-1-yl)phenyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 744661
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1c(N2CCC(NCc3cc(N4CCCC4)ccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C21H30N6/c1-16-13-20(25-21(22)24-16)27-11-7-18(8-12-27)23-15-17-5-4-6-19(14-17)26-9-2-3-10-26/h4-6,13-14,18,23H,2-3,7-12,15H2,1H3,(H2,22,24,25)
• InChIKey: BYMJOKBCSDKUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-({[3-(pyrrolidin-1-yl)phenyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-({[3-(pyrrolidin-1-yl)phenyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[(3-pyrrolidin-1-ylbenzyl)amino]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.475507
• LogD (pH = 7.4): -0.42714798
• Log P: 2.6155398
• 摩尔折射率: 113.4409 cm^3
• 极化性: 41.7965 Å^3
• 极化表面积: 70.31 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: 2.58
• LOG S: -3.07
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5