1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 377588
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC(c3nc(nc(c3)O)C)CCC1)CCCC2
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H27N5O2/c1-13-21-18(11-19(26)22-13)14-5-4-10-25(12-14)20(27)9-8-17-15-6-2-3-7-16(15)23-24-17/h11,14H,2-10,12H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: KRKDEWTWDBRNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 2-methyl-6-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997009
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5478654
• LogD (pH = 7.4): 2.5480578
• Log P: 2.548071
• 摩尔折射率: 104.1763 cm^3
• 极化性: 39.02318 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.95
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4