2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 698751
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2cnc(nc2)COC)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H23N5O/c1-13-5-6-15-16(8-13)23-19(22-15)17-4-3-7-24(17)11-14-9-20-18(12-25-2)21-10-14/h5-6,8-10,17H,3-4,7,11-12H2,1-2H3,(H,22,23)
• InChIKey: JTNZPNBYSLYIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-5-methyl-3H-1,3-benzodiazole
• 别名: 2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.613703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4615232
• LogD (pH = 7.4): 2.4703996
• Log P: 2.5254369
• 摩尔折射率: 97.5204 cm^3
• 极化性: 38.594128 Å^3
• 极化表面积: 66.93 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: 1.17
• LOG S: -1.65
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5