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

• ChemBase编号: 674943
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C19H30N6O/c1-4-7-23-8-10-24(11-9-23)19(26)17-13-21-25-15-16(12-20-18(17)25)14-22(5-2)6-3/h12-13,15H,4-11,14H2,1-3H3
• InChIKey: ARWBXTIOIDFZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(4-propylpiperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(4-propylpiperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-({3-[(4-propylpiperazin-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): -3.3550422
• LogD (pH = 7.4): -0.016451063
• Log P: 1.3324276
• 摩尔折射率: 116.008 cm^3
• 极化性: 39.648624 Å^3
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.76
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 7