N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 597141
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(N2CCOCC2)CNC2CCN(c3ncccn3)CC2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H29N5O2/c1-16-3-4-19(27-16)18(24-11-13-26-14-12-24)15-23-17-5-9-25(10-6-17)20-21-7-2-8-22-20/h2-4,7-8,17-18,23H,5-6,9-15H2,1H3
• InChIKey: IHLHQFFTHLSULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8413559
• LogD (pH = 7.4): -0.62430495
• Log P: 1.3245157
• 摩尔折射率: 106.1703 cm^3
• 极化性: 40.44846 Å^3
• 极化表面积: 66.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.37
• 极化表面积: 66.66 Å^2
• 可自由旋转的化学键: 6