6-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 747092
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13-20-16(11-17(24)21-13)14-5-8-22(9-6-14)18(25)15-7-10-23(12-15)19(2,3)4/h7,10-12,14H,5-6,8-9H2,1-4H3,(H,20,21,24)
• InChIKey: PFBWTOZQIZIZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-piperidinyl}-2-methyl-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): 2.7439625
• LogD (pH = 7.4): 2.7439637
• Log P: 2.7439744
• 摩尔折射率: 98.3617 cm^3
• 极化性: 36.81888 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.13
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3