1-(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 364802
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H25N5O3/c1-12-16(13(2)23-19(27)22-12)18(26)24-9-6-14(7-10-24)17(25)21-11-15-5-3-4-8-20-15/h3-5,8,12,14H,6-7,9-11H2,1-2H3,(H,21,25)(H2,22,23,27)
• InChIKey: GTJTYCCCVQDDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.721425
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1628557
• LogD (pH = 7.4): -1.1451052
• Log P: -1.144872
• 摩尔折射率: 100.7021 cm^3
• 极化性: 38.313602 Å^3
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.52
• LOG S: -1.47
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 4