1-[4-(pyridin-2-yl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 657034
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nccc(n1)c1ccccn1)NCc1ccccn1
• InChI: InChI=1S/C21H22N6O/c28-20(25-15-17-5-1-3-10-22-17)16-8-13-27(14-9-16)21-24-12-7-19(26-21)18-6-2-4-11-23-18/h1-7,10-12,16H,8-9,13-15H2,(H,25,28)
• InChIKey: PFACGRYJLHDKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[4-(pyridin-2-yl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-(2-pyridinylmethyl)-1-[4-(2-pyridinyl)-2-pyrimidinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.90744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0960987
• LogD (pH = 7.4): 2.1156807
• Log P: 2.1159356
• 摩尔折射率: 106.3665 cm^3
• 极化性: 41.80421 Å^3
• 极化表面积: 83.9 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: 1
• Log P: 1.15
• LOG S: -2.19
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5