2-[4-(2-cyclopropylpyrimidine-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 430587
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCC2)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C18H25N5O2/c24-16(22-5-1-2-6-22)13-21-7-9-23(10-8-21)18(25)15-11-19-17(20-12-15)14-3-4-14/h11-12,14H,1-10,13H2
• InChIKey: RPFWQFAMGFXYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-cyclopropylpyrimidine-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2-cyclopropylpyrimidine-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethanone
• 别名: 2-cyclopropyl-5-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.391094
• LogD (pH = 7.4): -0.08118394
• Log P: -0.07537804
• 摩尔折射率: 94.909 cm^3
• 极化性: 35.819073 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.52
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4