5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 554291
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-15-18(13-22-19(23-15)17-8-3-9-21-12-17)20(25)24-10-4-6-16(14-24)7-5-11-26-2/h3,8-9,12-13,16H,4-7,10-11,14H2,1-2H3
• InChIKey: HSXSBVDKONBNIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7885516
• LogD (pH = 7.4): 1.7967563
• Log P: 1.7968621
• 摩尔折射率: 111.9353 cm^3
• 极化性: 39.05793 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.73
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6