N-benzyl-5-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 819362
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: N1(C(CN2CCCC2)CCCC1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: C1CCN(C(C1)CN1CCCC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H31N5/c1-2-8-19(9-3-1)14-23-22-24-15-20(16-25-22)17-27-13-5-4-10-21(27)18-26-11-6-7-12-26/h1-3,8-9,15-16,21H,4-7,10-14,17-18H2,(H,23,24,25)
• InChIKey: SLISIEBHDQOJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37277514
• LogD (pH = 7.4): 0.82573247
• Log P: 3.2017448
• 摩尔折射率: 113.3897 cm^3
• 极化性: 42.985943 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.44
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7