2,2-dimethyl-1-(4-methylphenyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 703755
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1cc(N2CCOCC2)ncn1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C22H28N4O2/c1-16-4-6-17(7-5-16)22(14-21(22,2)3)20(27)23-13-18-12-19(25-15-24-18)26-8-10-28-11-9-26/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,23,27)
• InChIKey: CPKNWWWAZGHAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-(4-methylphenyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 2,2-dimethyl-1-(4-methylphenyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}cyclopropane-1-carboxamide
• 别名: 2,2-dimethyl-1-(4-methylphenyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8057575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1049438
• LogD (pH = 7.4): 3.1296015
• Log P: 3.1299255
• 摩尔折射率: 109.994 cm^3
• 极化性: 41.72703 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5