(1-{[methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amino]methyl}cyclopropyl)methanol

• ChemBase编号: 696778
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C1(CC1)(CN(Cc1cnc(nc1)c1cc(ccc1)C)C)CO
• Canonical SMILES: OCC1(CC1)CN(Cc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H23N3O/c1-14-4-3-5-16(8-14)17-19-9-15(10-20-17)11-21(2)12-18(13-22)6-7-18/h3-5,8-10,22H,6-7,11-13H2,1-2H3
• InChIKey: HBEURWKWPUSBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amino]methyl}cyclopropyl)methanol
• IUPAC传统名: (1-{[methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amino]methyl}cyclopropyl)methanol
• 别名: {1-[(methyl{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]cyclopropyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.413045
• LogD (pH = 7.4): 2.1646636
• Log P: 2.7568243
• 摩尔折射率: 99.8321 cm^3
• 极化性: 34.905415 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.37
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6