N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-2-cyclopropylpyrimidine-5-carboxamide

• ChemBase编号: 377548
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(c1cnc(nc1)C1CC1)NC(CN1CCCCCC1)(C)C
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NC(CN1CCCCCC1)(C)C
• InChI: InChI=1S/C18H28N4O/c1-18(2,13-22-9-5-3-4-6-10-22)21-17(23)15-11-19-16(20-12-15)14-7-8-14/h11-12,14H,3-10,13H2,1-2H3,(H,21,23)
• InChIKey: HHGDNFWGDQYDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-2-cyclopropylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-2-cyclopropylpyrimidine-5-carboxamide
• 别名: N-(2-azepan-1-yl-1,1-dimethylethyl)-2-cyclopropylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.380987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2543526
• LogD (pH = 7.4): 0.36127633
• Log P: 2.065034
• 摩尔折射率: 92.5401 cm^3
• 极化性: 35.30624 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5