pyridin-2-yl(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 779663
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(ncc(CN2CCC(C(c3ncccc3)O)CC2)cn1)N1CCCC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H27N5O/c26-19(18-5-1-2-8-21-18)17-6-11-24(12-7-17)15-16-13-22-20(23-14-16)25-9-3-4-10-25/h1-2,5,8,13-14,17,19,26H,3-4,6-7,9-12,15H2
• InChIKey: FTDQUOWKOABCKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-2-yl(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: pyridin-2-yl(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanol
• 别名: pyridin-2-yl{1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.552053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30681336
• LogD (pH = 7.4): 1.3792995
• Log P: 1.7626488
• 摩尔折射率: 103.4017 cm^3
• 极化性: 39.31075 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -0.37
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5