4-(4-cyclopentylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 744385
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(N2CC(C(=O)NCc3cnccc3)NCC2)nc(C2CCCC2)ccn1
• Canonical SMILES: O=C(C1NCCN(C1)c1nccc(n1)C1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C20H26N6O/c27-19(24-13-15-4-3-8-21-12-15)18-14-26(11-10-22-18)20-23-9-7-17(25-20)16-5-1-2-6-16/h3-4,7-9,12,16,18,22H,1-2,5-6,10-11,13-14H2,(H,24,27)
• InChIKey: SBJFBXLPNIUTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-(4-cyclopentylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(4-cyclopentyl-2-pyrimidinyl)-N-(3-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.657068
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10075343
• LogD (pH = 7.4): 1.4817121
• Log P: 1.7144145
• 摩尔折射率: 104.0495 cm^3
• 极化性: 39.82854 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.06
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5