2-(ethylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 358636
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C19H24N4O/c1-3-20-19-21-11-17(12-22-19)18(24)23-13(2)15-9-8-14-6-4-5-7-16(14)10-15/h8-13H,3-7H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: QHQBWDKPYJJVBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[1-(5,6,7,8-tetrahydro-2-naphthalenyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.814183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.225637
• LogD (pH = 7.4): 3.225725
• Log P: 3.2257264
• 摩尔折射率: 98.0994 cm^3
• 极化性: 35.951004 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.56
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5