2-methyl-6-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 377487
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H21N5O3/c1-11-3-4-17(27-11)15-9-16(23-22-15)19(26)24-7-5-13(6-8-24)14-10-18(25)21-12(2)20-14/h3-4,9-10,13H,5-8H2,1-2H3,(H,22,23)(H,20,21,25)
• InChIKey: MJXKHUWOTFUPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 8.666763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0079224
• LogD (pH = 7.4): 1.9859985
• Log P: 2.0082228
• 摩尔折射率: 100.7703 cm^3
• 极化性: 38.242336 Å^3
• 极化表面积: 108.14 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: 2
• Log P: -0.5
• LOG S: -2.76
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 3