2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 377782
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2cnc(nc2)COC)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H25N5O/c1-14-5-3-7-17-19(14)24-20(23-17)16-6-4-8-25(12-16)11-15-9-21-18(13-26-2)22-10-15/h3,5,7,9-10,16H,4,6,8,11-13H2,1-2H3,(H,23,24)
• InChIKey: ZKCDBBWLGLWXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3-piperidinyl)-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.759963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34104964
• LogD (pH = 7.4): 1.7808164
• Log P: 2.6554132
• 摩尔折射率: 102.3774 cm^3
• 极化性: 40.360523 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: 1.67
• LOG S: -2.18
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5