4-(2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethyl)morpholine

• ChemBase编号: 435190
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(nc(c1)C1CN(CCN2CCOCC2)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)CCN1CCOCC1
• InChI: InChI=1S/C20H33N5O/c1-17-21-19(15-20(22-17)25-7-2-3-8-25)18-5-4-6-24(16-18)10-9-23-11-13-26-14-12-23/h15,18H,2-14,16H2,1H3
• InChIKey: FTHFSOUXEPYBCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7732304
• LogD (pH = 7.4): 1.103174
• Log P: 2.2377043
• 摩尔折射率: 106.8872 cm^3
• 极化性: 40.541447 Å^3
• 极化表面积: 44.73 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: 1.3
• LOG S: -1.92
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5