4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)-N,N,6-trimethylpyrimidin-2-amine

• ChemBase编号: 422188
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCc1occc1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)NCCc1ccco1
• InChI: InChI=1S/C18H27N5O/c1-14-13-17(21-18(20-14)22(2)3)23-10-7-15(8-11-23)19-9-6-16-5-4-12-24-16/h4-5,12-13,15,19H,6-11H2,1-3H3
• InChIKey: IKGSKPLPSYMSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)-N,N,6-trimethylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)-N,N,6-trimethylpyrimidin-2-amine
• 别名: 4-(4-{[2-(2-furyl)ethyl]amino}piperidin-1-yl)-N,N,6-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7987647
• LogD (pH = 7.4): -0.5969435
• Log P: 2.1588745
• 摩尔折射率: 98.4558 cm^3
• 极化性: 36.330555 Å^3
• 极化表面积: 57.43 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.08
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 6