2-(ethylamino)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 380211
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: C(=O)(c1cnc(nc1)NCC)NC1Cc2c(CC1)cccc2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H20N4O/c1-2-18-17-19-10-14(11-20-17)16(22)21-15-8-7-12-5-3-4-6-13(12)9-15/h3-6,10-11,15H,2,7-9H2,1H3,(H,21,22)(H,18,19,20)
• InChIKey: GSRLASJYUDQGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(1,2,3,4-tetrahydro-2-naphthalenyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.817676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1896927
• LogD (pH = 7.4): 2.1897812
• Log P: 2.1897824
• 摩尔折射率: 88.5342 cm^3
• 极化性: 32.424625 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.25
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4