4-(5-methylpyridin-2-yl)-1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 442962
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(ncc(CN2CCC(c3ncc(cc3)C)(CC2)O)cn1)NCC1OCCC1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C21H29N5O2/c1-16-4-5-19(22-11-16)21(27)6-8-26(9-7-21)15-17-12-23-20(24-13-17)25-14-18-3-2-10-28-18/h4-5,11-13,18,27H,2-3,6-10,14-15H2,1H3,(H,23,24,25)
• InChIKey: RENULDZMAXGEFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.374407
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7092611
• LogD (pH = 7.4): 0.9002106
• Log P: 1.2091861
• 摩尔折射率: 110.3983 cm^3
• 极化性: 41.7719 Å^3
• 极化表面积: 83.4 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: 2
• Log P: -0.79
• LOG S: -0.31
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 6