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

• ChemBase编号: 849269
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)oc(cc1)Cn1nccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O3/c1-13-21-16(10-18(25)22-13)14-4-2-8-23(11-14)19(26)17-6-5-15(27-17)12-24-9-3-7-20-24/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H,21,22,25)
• InChIKey: RNYRIBRAUXRPLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7148687
• LogD (pH = 7.4): 1.7149856
• Log P: 1.7149979
• 摩尔折射率: 110.531 cm^3
• 极化性: 36.91325 Å^3
• 极化表面积: 97.28 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: -0.53
• LOG S: -2.74
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4