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

• ChemBase编号: 854703
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CN2CCCC2)CCC1)C)N1CCOCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1)CN1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-16-21-18(13-19(22-16)24-9-11-27-12-10-24)17-5-4-8-25(14-17)20(26)15-23-6-2-3-7-23/h13,17H,2-12,14-15H2,1H3
• InChIKey: CKWGDAMNHFGEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 4-{2-methyl-6-[1-(1-pyrrolidinylacetyl)-3-piperidinyl]-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3291025
• LogD (pH = 7.4): 0.8001773
• Log P: 1.4402772
• 摩尔折射率: 106.5683 cm^3
• 极化性: 40.313103 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.48
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4