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

• ChemBase编号: 542574
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C18H22N4O/c1-3-19-18-20-11-14(12-21-18)17(23)22(2)16-10-6-8-13-7-4-5-9-15(13)16/h4-5,7,9,11-12,16H,3,6,8,10H2,1-2H3,(H,19,20,21)
• InChIKey: AVMNDNPXYFZBCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.318176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.569279
• LogD (pH = 7.4): 2.569365
• Log P: 2.569366
• 摩尔折射率: 93.2769 cm^3
• 极化性: 34.18789 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.76
• LOG S: -2.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4