2-methyl-6-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 708199
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H25N3O2/c1-14-22-19(13-20(25)23-14)16-8-10-24(11-9-16)21(26)18-7-6-15-4-2-3-5-17(15)12-18/h2-5,13,16,18H,6-12H2,1H3,(H,22,23,25)
• InChIKey: QRDJYZYAUZHFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-4-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6320157
• LogD (pH = 7.4): 3.6320174
• Log P: 3.632028
• 摩尔折射率: 101.3665 cm^3
• 极化性: 38.66527 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.5
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2