4,6-dimethyl-2-oxo-N-[3-(2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 551851
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NC12CC3(n4nncn4)CC(C2)CC(C3)C1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NC12CC3CC(C1)CC(C2)(C3)n1nncn1
• InChI: InChI=1S/C18H25N7O2/c1-10-14(11(2)22-16(27)21-10)15(26)23-17-4-12-3-13(5-17)7-18(6-12,8-17)25-20-9-19-24-25/h9-10,12-13H,3-8H2,1-2H3,(H,23,26)(H2,21,22,27)
• InChIKey: GZRHEZGICRVCHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.671946
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.36831996
• LogD (pH = 7.4): -0.36832014
• Log P: -0.36831805
• 摩尔折射率: 110.9902 cm^3
• 极化性: 37.174328 Å^3
• 极化表面积: 113.83 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: 5
• 质子供体: 3
• Log P: 1.58
• LOG S: -3.26
• 极化表面积: 113.83 Å^2
• 可自由旋转的化学键: 3