1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 656023
• 分子式: C16H22ClN5O2
• 平均质量: 351.83118
• 单一同位素质量: 351.14620265
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1nn2c(c1Cl)ncc(c2)C)C
• InChI: InChI=1S/C16H22ClN5O2/c1-11-7-18-14-12(17)13(19-22(14)8-11)15(23)21-6-4-5-16(24,10-21)9-20(2)3/h7-8,24H,4-6,9-10H2,1-3H3
• InChIKey: LDLVRUYURAUOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.024878
• LogD (pH = 7.4): -0.4278928
• Log P: 1.1721572
• 摩尔折射率: 103.5316 cm^3
• 极化性: 35.14478 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.45
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3