N-cyclopropyl-2-[4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]acetamide

• ChemBase编号: 754641
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(CC(=O)NC2CC2)CC1)C
• Canonical SMILES: O=C(CN1CCC(CC1)Nc1cc(C)nc2n1nc(c2C)C)NC1CC1
• InChI: InChI=1S/C19H28N6O/c1-12-10-17(25-19(20-12)13(2)14(3)23-25)21-16-6-8-24(9-7-16)11-18(26)22-15-4-5-15/h10,15-16,21H,4-9,11H2,1-3H3,(H,22,26)
• InChIKey: IGMXYCHCKDRWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]acetamide
• 别名: N-cyclopropyl-2-{4-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.252816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4233543
• LogD (pH = 7.4): 0.12307219
• Log P: 0.37829092
• 摩尔折射率: 112.9107 cm^3
• 极化性: 38.508774 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.66
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5