2-[ethyl(methyl)amino]-1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 743903
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CN(CC)C)CCC1)C)N1CCOCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-4-22(3)14-19(25)24-7-5-6-16(13-24)17-12-18(21-15(2)20-17)23-8-10-26-11-9-23/h12,16H,4-11,13-14H2,1-3H3
• InChIKey: ZPGIEQGLUYBDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(methyl)amino]-1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[ethyl(methyl)amino]-1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: N-ethyl-N-methyl-2-{3-[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): -1.2222966
• LogD (pH = 7.4): 0.8777769
• Log P: 1.4149878
• 摩尔折射率: 103.7759 cm^3
• 极化性: 39.19828 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: 0.48
• LOG S: -2.25
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5