2-methyl-6-{1-[4-(pyridin-2-yl)pyrimidin-2-yl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 707716
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H20N6O/c1-13-22-17(12-18(26)23-13)14-6-10-25(11-7-14)19-21-9-5-16(24-19)15-4-2-3-8-20-15/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,22,23,26)
• InChIKey: JWXXXISUIZNLHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[4-(pyridin-2-yl)pyrimidin-2-yl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[4-(pyridin-2-yl)pyrimidin-2-yl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[4-(2-pyridinyl)-2-pyrimidinyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693317
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3717752
• LogD (pH = 7.4): 3.3736434
• Log P: 3.3736694
• 摩尔折射率: 99.303 cm^3
• 极化性: 38.3127 Å^3
• 极化表面积: 87.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.57
• 极化表面积: 87.92 Å^2
• 可自由旋转的化学键: 3