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

• ChemBase编号: 721764
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C18H27N5O2/c1-4-21(5-2)10-15-8-19-17-16(9-20-23(17)12-15)18(24)22-7-6-14(11-22)13-25-3/h8-9,12,14H,4-7,10-11,13H2,1-3H3
• InChIKey: MMONTBCIYNXCGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-[(3-{[3-(methoxymethyl)pyrrolidin-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): -2.1998515
• LogD (pH = 7.4): -0.4394244
• Log P: 0.62475264
• 摩尔折射率: 109.279 cm^3
• 极化性: 36.985085 Å^3
• 极化表面积: 62.97 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: -1.55
• LOG S: -1.71
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7