{1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 351308
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(c(c(nc1N1CCCC1)C)C)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C19H32N4O2/c1-15-16(2)20-18(22-9-4-5-10-22)21-17(15)23-11-6-7-19(13-23,14-24)8-12-25-3/h24H,4-14H2,1-3H3
• InChIKey: GIKWOUJBXVQVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9297745
• LogD (pH = 7.4): 2.256937
• Log P: 2.553241
• 摩尔折射率: 103.08 cm^3
• 极化性: 38.14243 Å^3
• 极化表面积: 61.72 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: 2.65
• LOG S: -4.0
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6