3-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 511566
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)CCC(=O)N(CCc2ccccn2)C)[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H29N5O3/c1-25(12-9-17-6-2-3-10-22-17)20(28)8-7-16-5-4-11-26(14-16)15-18-13-19(27)24-21(29)23-18/h2-3,6,10,13,16H,4-5,7-9,11-12,14-15H2,1H3,(H2,23,24,27,29)
• InChIKey: UIZXIYRSBHIQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]piperidin-3-yl}-N-methyl-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.69424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9359248
• LogD (pH = 7.4): -0.19931036
• Log P: 0.25854763
• 摩尔折射率: 110.7884 cm^3
• 极化性: 42.36657 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.52
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8