[4-(4-{1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol

• ChemBase编号: 841861
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(CC(c2cc(ncc2)c2ccc(cc2)CO)CC1)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCC(C1)c1ccnc(c1)c1ccc(cc1)CO
• InChI: InChI=1S/C22H24N4O2/c1-28-22-24-11-17(12-25-22)13-26-9-7-20(14-26)19-6-8-23-21(10-19)18-4-2-16(15-27)3-5-18/h2-6,8,10-12,20,27H,7,9,13-15H2,1H3
• InChIKey: DNAXJXKXSQXTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(4-{1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol
• IUPAC传统名: [4-(4-{1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol
• 别名: [4-(4-{1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.948576
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31454214
• LogD (pH = 7.4): 1.4863744
• Log P: 2.4648747
• 摩尔折射率: 109.205 cm^3
• 极化性: 43.101753 Å^3
• 极化表面积: 71.37 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: 1
• Log P: 2.23
• LOG S: -2.84
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 6