5-({[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 509545
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(noc1C1CCCC1)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1noc(n1)C1CCCC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H28N6O2/c1-25(13-17-23-18(27-24-17)15-5-2-3-6-15)12-14-9-20-19(21-10-14)22-11-16-7-4-8-26-16/h9-10,15-16H,2-8,11-13H2,1H3,(H,20,21,22)
• InChIKey: OALIMMKENVMGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629157
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0974853
• LogD (pH = 7.4): 2.2106307
• Log P: 2.2122817
• 摩尔折射率: 105.4408 cm^3
• 极化性: 39.029873 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.05
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 8