2-cyclopropyl-4-methyl-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 744818
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-14-18(11-22-19(23-14)16-6-7-16)20(25)24-9-3-5-17(12-24)26-13-15-4-2-8-21-10-15/h2,4,8,10-11,16-17H,3,5-7,9,12-13H2,1H3
• InChIKey: UNHPELPFJRAAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-4-methyl-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-4-methyl-5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4675807
• LogD (pH = 7.4): 1.5274535
• Log P: 1.528286
• 摩尔折射率: 98.9196 cm^3
• 极化性: 37.57054 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 0.2
• LOG S: -1.95
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5