N-(adamantan-1-yl)-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 645820
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H26N4O2/c1-12-17(18(24-20(27)23-12)16-3-2-4-22-11-16)19(26)25-21-8-13-5-14(9-21)7-15(6-13)10-21/h2-4,11,13-15,18H,5-10H2,1H3,(H,25,26)(H2,23,24,27)
• InChIKey: PFWCXMZFBLDBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-4-methyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-1-adamantyl-6-methyl-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.670596
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.73083717
• LogD (pH = 7.4): 0.7938507
• Log P: 0.7947345
• 摩尔折射率: 102.095 cm^3
• 极化性: 39.295006 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.44
• LOG S: -2.66
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 3