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

• ChemBase编号: 424340
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(cc(nc1C)C1CCN(Cc2nc(ncc2)C(C)C)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O/c1-12(2)18-19-7-4-15(22-18)11-23-8-5-14(6-9-23)16-10-17(24)21-13(3)20-16/h4,7,10,12,14H,5-6,8-9,11H2,1-3H3,(H,20,21,24)
• InChIKey: ICDJOBPTJCPPCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6972101
• LogD (pH = 7.4): 3.0450313
• Log P: 3.1836128
• 摩尔折射率: 94.5394 cm^3
• 极化性: 35.928368 Å^3
• 极化表面积: 75.03 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: 6
• 质子供体: 1
• Log P: -0.61
• LOG S: -1.37
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 4