3,3-dimethyl-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 378228
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C20H29N5O3/c1-15-16(12-21-17-4-6-22-25(15)17)18(26)24-7-5-20(27,19(2,3)13-24)14-23-8-10-28-11-9-23/h4,6,12,27H,5,7-11,13-14H2,1-3H3
• InChIKey: HQUCUAJHQOOUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 3,3-dimethyl-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0829167
• LogD (pH = 7.4): -0.35942867
• Log P: 0.16417389
• 摩尔折射率: 117.2619 cm^3
• 极化性: 40.502495 Å^3
• 极化表面积: 83.2 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: 1
• Log P: 0.3
• LOG S: -3.59
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 3