2,4-dimethyl-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 741463
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)N2CCC(CC2)CCn2nccc2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H23N5O/c1-13-16(12-18-14(2)20-13)17(23)21-9-4-15(5-10-21)6-11-22-8-3-7-19-22/h3,7-8,12,15H,4-6,9-11H2,1-2H3
• InChIKey: GBOHNPRMVMATOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethyl-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)pyrimidine

理论计算性质

Provided by Chembridge

• Log P: 0.82
• LOG S: -3.84
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 100.7304 cm^3
• 极化性: 33.399883 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95021176
• LogD (pH = 7.4): 0.950596
• Log P: 0.95060086