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

• ChemBase编号: 567061
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(c1cnc(nc1)NC)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C18H22N4O/c1-12(14-8-7-13-5-3-4-6-15(13)9-14)22-17(23)16-10-20-18(19-2)21-11-16/h7-12H,3-6H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: UNPGBAPYXQHSSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8279295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8688223
• LogD (pH = 7.4): 2.868917
• Log P: 2.8689184
• 摩尔折射率: 93.3508 cm^3
• 极化性: 34.109676 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: 2.98
• LOG S: -4.01
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4