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

• ChemBase编号: 453798
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc(nc(c1)C1CN(C(=O)c2cnc(nc2)C)CCC1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCCN(C1)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C20H26N6O2/c1-14-21-11-17(12-22-14)20(27)26-5-3-4-16(13-26)18-10-19(24-15(2)23-18)25-6-8-28-9-7-25/h10-12,16H,3-9,13H2,1-2H3
• InChIKey: SYFDIAVWMRATMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1163137
• LogD (pH = 7.4): 1.4834683
• Log P: 1.4909394
• 摩尔折射率: 107.5575 cm^3
• 极化性: 39.68843 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.06
• LOG S: -2.39
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3