2-(dimethylamino)-4-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 462191
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(c(C(=O)NCC2(N3CCOCC3)CCCCC2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-15-16(13-20-18(22-15)23(2)3)17(25)21-14-19(7-5-4-6-8-19)24-9-11-26-12-10-24/h13H,4-12,14H2,1-3H3,(H,21,25)
• InChIKey: ANKBACURIFRCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.078694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.05547619
• LogD (pH = 7.4): 1.3838111
• Log P: 1.5654352
• 摩尔折射率: 103.6609 cm^3
• 极化性: 38.99322 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.52
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5