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

• ChemBase编号: 444556
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(CCC1)CCC
• Canonical SMILES: CCCC1CCCN1C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C19H29N5O/c1-4-8-16-9-7-10-23(16)19(25)17-12-21-24-14-15(11-20-18(17)24)13-22(5-2)6-3/h11-12,14,16H,4-10,13H2,1-3H3
• InChIKey: ZGMUBTZROSVPKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42915642
• LogD (pH = 7.4): 1.3312716
• Log P: 2.3954413
• 摩尔折射率: 111.7701 cm^3
• 极化性: 38.12096 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.2
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7