(1-methyl-1H-imidazol-2-yl)({1-[4-(pyridin-2-yl)pyrimidin-2-yl]piperidin-4-yl})methanol

• ChemBase编号: 727333
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(ccn1)C)C(C1CCN(c2nc(c3ncccc3)ccn2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-24-13-10-21-18(24)17(26)14-6-11-25(12-7-14)19-22-9-5-16(23-19)15-4-2-3-8-20-15/h2-5,8-10,13-14,17,26H,6-7,11-12H2,1H3
• InChIKey: OKALYBOVLZWHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[4-(pyridin-2-yl)pyrimidin-2-yl]piperidin-4-yl})methanol
• IUPAC传统名: (1-methylimidazol-2-yl)({1-[4-(pyridin-2-yl)pyrimidin-2-yl]piperidin-4-yl})methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[4-(2-pyridinyl)-2-pyrimidinyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5665352
• LogD (pH = 7.4): 1.9232283
• Log P: 1.9312812
• 摩尔折射率: 99.4109 cm^3
• 极化性: 38.842842 Å^3
• 极化表面积: 79.96 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: 1.41
• LOG S: -3.56
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4