5-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 755274
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(ncc(CN2CCC(c3ncncc3C)CC2)cn1)NCC1OCCC1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H28N6O/c1-15-9-21-14-25-19(15)17-4-6-26(7-5-17)13-16-10-22-20(23-11-16)24-12-18-3-2-8-27-18/h9-11,14,17-18H,2-8,12-13H2,1H3,(H,22,23,24)
• InChIKey: NAGKACNPLWONFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629159
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6406074
• LogD (pH = 7.4): 1.0681581
• Log P: 1.5522687
• 摩尔折射率: 107.7527 cm^3
• 极化性: 40.187775 Å^3
• 极化表面积: 76.06 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: -0.25
• LOG S: -1.98
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 6