2-ethyl-N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pyrimidine-5-carboxamide

• ChemBase编号: 411932
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(nnc(n1)C)C12CC3(NC(=O)c4cnc(nc4)CC)CC(C2)CC(C1)C3
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C
• InChI: InChI=1S/C19H25N7O/c1-3-16-20-9-15(10-21-16)17(27)22-18-5-13-4-14(6-18)8-19(7-13,11-18)26-24-12(2)23-25-26/h9-10,13-14H,3-8,11H2,1-2H3,(H,22,27)
• InChIKey: CMUGINOBLWZPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.421112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5088803
• LogD (pH = 7.4): 1.5088923
• Log P: 1.5088929
• 摩尔折射率: 112.7922 cm^3
• 极化性: 37.6713 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.64
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 4