1-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 859217
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1c(N2CC(CC2)(CN(C)C)O)nccc1N1CCC(CC1)O
• Canonical SMILES: CN(CC1(O)CCN(C1)c1nccc(n1)N1CCC(CC1)O)C
• InChI: InChI=1S/C16H27N5O2/c1-19(2)11-16(23)6-10-21(12-16)15-17-7-3-14(18-15)20-8-4-13(22)5-9-20/h3,7,13,22-23H,4-6,8-12H2,1-2H3
• InChIKey: ILEJMZNZZHTAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}-4-pyrimidinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.956045
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3334384
• LogD (pH = 7.4): -1.750025
• Log P: 0.05763941
• 摩尔折射率: 92.3309 cm^3
• 极化性: 34.239708 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -0.59
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4