2-[ethyl(methyl)amino]-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 827387
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)CN(CC)C)CC1)C)N1CCOCC1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-4-22(3)14-19(25)24-7-5-16(6-8-24)17-13-18(21-15(2)20-17)23-9-11-26-12-10-23/h13,16H,4-12,14H2,1-3H3
• InChIKey: PYXWJQOXYUWMHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(methyl)amino]-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[ethyl(methyl)amino]-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: N-ethyl-N-methyl-2-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3871409
• LogD (pH = 7.4): 0.7312553
• Log P: 1.2690482
• 摩尔折射率: 103.9299 cm^3
• 极化性: 39.198402 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: 0.47
• LOG S: -2.24
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5