5-methoxy-2-({4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)pyridin-4-ol

• ChemBase编号: 772127
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(cc(ncn1)C1CCN(Cc2ncc(c(c2)O)OC)CC1)N1CCCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-27-19-12-21-16(10-18(19)26)13-24-8-4-15(5-9-24)17-11-20(23-14-22-17)25-6-2-3-7-25/h10-12,14-15H,2-9,13H2,1H3,(H,21,26)
• InChIKey: GHUQUJQEBXOQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-({4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)pyridin-4-ol
• IUPAC传统名: 5-methoxy-2-({4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)pyridin-4-ol
• 别名: 5-methoxy-2-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.433185
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7875129
• LogD (pH = 7.4): 1.8272041
• Log P: 1.9030663
• 摩尔折射率: 105.7008 cm^3
• 极化性: 39.900867 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: -1.09
• LOG S: 0.04
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5