N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 859077
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: [nH]1c(=O)cc(nc1C)CCNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C18H23N5O2/c1-13-21-15(11-17(24)22-13)7-9-20-18(25)14-5-4-10-23(12-14)16-6-2-3-8-19-16/h2-3,6,8,11,14H,4-5,7,9-10,12H2,1H3,(H,20,25)(H,21,22,24)
• InChIKey: VNFPWVMFJXYUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.288848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55136544
• LogD (pH = 7.4): 0.2798166
• Log P: 0.32844192
• 摩尔折射率: 96.9066 cm^3
• 极化性: 35.972626 Å^3
• 极化表面积: 86.69 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: 2
• Log P: 0.2
• LOG S: -3.17
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5