N,N-diethyl-1-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidine-3-carboxamide

• ChemBase编号: 456138
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CC(C(=O)N(CC)CC)CCC2)ncc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1nccc(n1)c1c(C)nn(c1C)C)CC
• InChI: InChI=1S/C20H30N6O/c1-6-25(7-2)19(27)16-9-8-12-26(13-16)20-21-11-10-17(22-20)18-14(3)23-24(5)15(18)4/h10-11,16H,6-9,12-13H2,1-5H3
• InChIKey: PHGNRIWXUZOGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2088277
• LogD (pH = 7.4): 2.2114427
• Log P: 2.211476
• 摩尔折射率: 119.8464 cm^3
• 极化性: 41.621895 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 2.06
• LOG S: -3.66
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5