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

• ChemBase编号: 567646
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC(c3cc(ncn3)O)CCC1)CCCC2
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H25N5O2/c25-18-10-17(20-12-21-18)13-4-3-9-24(11-13)19(26)8-7-16-14-5-1-2-6-15(14)22-23-16/h10,12-13H,1-9,11H2,(H,22,23)(H,20,21,25)
• InChIKey: RDJBSGUYUQFNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxypyrimidin-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-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 6-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.72135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0145848
• LogD (pH = 7.4): 2.0147588
• Log P: 2.0147817
• 摩尔折射率: 99.5519 cm^3
• 极化性: 37.261753 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: 0.95
• LOG S: -2.6
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4