4-cyclopentyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine

• ChemBase编号: 700807
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc(C2CCCC2)ccn1)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H27N5/c1-2-7-16(6-1)19-10-12-22-20(24-19)23-18-9-5-13-25(15-18)14-17-8-3-4-11-21-17/h3-4,8,10-12,16,18H,1-2,5-7,9,13-15H2,(H,22,23,24)
• InChIKey: PZZSYKBLSHVZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.796714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4961075
• LogD (pH = 7.4): 2.9071198
• Log P: 3.074085
• 摩尔折射率: 101.2186 cm^3
• 极化性: 38.624638 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -1.75
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5