N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 384817
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(c1cnc(nc1)NCC)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H25N5O/c1-5-19-18-21-10-14(11-22-18)17(24)20-12-16(23(3)4)15-9-7-6-8-13(15)2/h6-11,16H,5,12H2,1-4H3,(H,20,24)(H,19,21,22)
• InChIKey: SWBOCEAUFGPAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7838883
• LogD (pH = 7.4): 0.986975
• Log P: 1.94873
• 摩尔折射率: 98.9289 cm^3
• 极化性: 36.444687 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.07
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7