1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 669759
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(nc(cc1N1CC(C(=O)N)CCC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C16H25N5O2/c1-2-13-10-14(21-5-3-4-12(11-21)15(17)22)19-16(18-13)20-6-8-23-9-7-20/h10,12H,2-9,11H2,1H3,(H2,17,22)
• InChIKey: GCSQTTHQXTZISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidine-3-carboxamide
• 别名: 1-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.85876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06253645
• LogD (pH = 7.4): 1.2647964
• Log P: 1.5745478
• 摩尔折射率: 90.182 cm^3
• 极化性: 33.3113 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.94
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4