N-[2-(azepan-1-yl)ethyl]-2-(ethylamino)-N-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 612694
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: C(=O)(N(CCN1CCCCCC1)C(C)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C18H31N5O/c1-4-19-18-20-13-16(14-21-18)17(24)23(15(2)3)12-11-22-9-7-5-6-8-10-22/h13-15H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: PJZPPBKPBDCVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-2-(ethylamino)-N-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-2-(ethylamino)-N-isopropylpyrimidine-5-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-2-(ethylamino)-N-isopropylpyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.32

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.318656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1116039
• LogD (pH = 7.4): 0.5806269
• Log P: 1.9430623
• 摩尔折射率: 100.412 cm^3
• 极化性: 37.251934 Å^3
• 极化表面积: 61.36 Å^2