N-methyl-2-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 412959
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(cc(C2CN(CC(=O)N(C(C)C)C)CCC2)ncn1)N1CCOCC1
• Canonical SMILES: CC(N(C(=O)CN1CCCC(C1)c1ncnc(c1)N1CCOCC1)C)C
• InChI: InChI=1S/C19H31N5O2/c1-15(2)22(3)19(25)13-23-6-4-5-16(12-23)17-11-18(21-14-20-17)24-7-9-26-10-8-24/h11,14-16H,4-10,12-13H2,1-3H3
• InChIKey: DYNYWJAUYJXXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide
• 别名: N-isopropyl-N-methyl-2-{3-[6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.49822292
• LogD (pH = 7.4): 0.99106884
• Log P: 1.1994157
• 摩尔折射率: 103.5703 cm^3
• 极化性: 39.197613 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 0.31
• LOG S: -3.41
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5