diethyl({3-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 593875
• 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)N1CCC(N2CCCC2)CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC(CC1)N1CCCC1)CC
• InChI: InChI=1S/C21H32N6O/c1-3-24(4-2)15-17-13-22-20-19(14-23-27(20)16-17)21(28)26-11-7-18(8-12-26)25-9-5-6-10-25/h13-14,16,18H,3-12,15H2,1-2H3
• InChIKey: LHPRQOGIAQGTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-({3-[(4-pyrrolidin-1-ylpiperidin-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): -5.1962247
• LogD (pH = 7.4): -2.2387378
• Log P: 1.0385814
• 摩尔折射率: 123.6774 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: -0.38
• LOG S: -2.99
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 6