[1-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)cyclopropyl]methanol

• ChemBase编号: 865219
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C17H22N4O/c1-12-4-5-14(13(2)19-12)15-6-9-18-16(20-15)21(3)10-17(11-22)7-8-17/h4-6,9,22H,7-8,10-11H2,1-3H3
• InChIKey: KNERBQDYAJVDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)cyclopropyl]methanol
• IUPAC传统名: [1-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)cyclopropyl]methanol
• 别名: (1-{[[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino]methyl}cyclopropyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3038353
• LogD (pH = 7.4): 1.7811178
• Log P: 1.7925159
• 摩尔折射率: 87.002 cm^3
• 极化性: 34.2068 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.38
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5