N-cyclooctyl-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 856187
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: C(=O)(c1cnc(nc1)C)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cnc(nc1)C)NC1CCCCCCC1
• InChI: InChI=1S/C14H21N3O/c1-11-15-9-12(10-16-11)14(18)17-13-7-5-3-2-4-6-8-13/h9-10,13H,2-8H2,1H3,(H,17,18)
• InChIKey: CCFOPBQFLJATNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-cyclooctyl-2-methylpyrimidine-5-carboxamide
• 别名: N-cyclooctyl-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 极化性: 27.144424 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.329026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1049435
• LogD (pH = 7.4): 2.1049614
• Log P: 2.104962
• 摩尔折射率: 71.538 cm^3

Provided by Chembridge

• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.99