N-cyclopropyl-2-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide

• ChemBase编号: 688486
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(nc(c1)C1CCN(CC(=O)NC2CC2)CC1)C)N1CCOCC1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H29N5O2/c1-14-20-17(12-18(21-14)24-8-10-26-11-9-24)15-4-6-23(7-5-15)13-19(25)22-16-2-3-16/h12,15-16H,2-11,13H2,1H3,(H,22,25)
• InChIKey: YYNYQKABHDXDDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide
• 别名: N-cyclopropyl-2-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.864601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0420028
• LogD (pH = 7.4): 0.8692236
• Log P: 1.1194612
• 摩尔折射率: 101.4958 cm^3
• 极化性: 38.400238 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: -0.17
• LOG S: -2.99
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5