4-{2-methyl-6-[1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 615761
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2CC(c3cc(nc(n3)C)N3CCOCC3)CCC2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCCN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C19H26N6O2/c1-13-18(21-12-20-13)19(26)25-5-3-4-15(11-25)16-10-17(23-14(2)22-16)24-6-8-27-9-7-24/h10,12,15H,3-9,11H2,1-2H3,(H,20,21)
• InChIKey: GLMFEOWZGMNRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-6-[1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{2-methyl-6-[1-(5-methyl-3H-imidazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• 别名: 4-(2-methyl-6-{1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.923094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28398997
• LogD (pH = 7.4): 0.785387
• Log P: 0.7950357
• 摩尔折射率: 103.6926 cm^3
• 极化性: 38.3017 Å^3
• 极化表面积: 87.24 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.95
• 极化表面积: 87.24 Å^2