6-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 432865
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCn1c(CN2CCC(CC2)c2cc(O)nc(n2)C)nc2c1cccc2
• InChI: InChI=1S/C20H25N5O/c1-3-25-18-7-5-4-6-16(18)23-19(25)13-24-10-8-15(9-11-24)17-12-20(26)22-14(2)21-17/h4-7,12,15H,3,8-11,13H2,1-2H3,(H,21,22,26)
• InChIKey: MFBKECJXMPOSPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.427239
• LogD (pH = 7.4): 3.0255241
• Log P: 3.3306425
• 摩尔折射率: 102.4543 cm^3
• 极化性: 40.198677 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.28
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4