diethyl({3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 508380
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CC(C1)N1CCCCC1C)CC
• InChI: InChI=1S/C21H32N6O/c1-4-24(5-2)12-17-10-22-20-19(11-23-27(20)13-17)21(28)25-14-18(15-25)26-9-7-6-8-16(26)3/h10-11,13,16,18H,4-9,12,14-15H2,1-3H3
• InChIKey: MEHNKNVVYNWUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-[(3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3225877
• LogD (pH = 7.4): 0.16878821
• Log P: 1.7798055
• 摩尔折射率: 122.9664 cm^3
• 极化性: 42.602966 Å^3
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.25
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 6