2-cyclopropyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrimidine

• ChemBase编号: 347268
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)[C@H](CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1CN1CCCC1)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C17H24N4O/c22-17(14-10-18-16(19-11-14)13-5-6-13)21-9-3-4-15(21)12-20-7-1-2-8-20/h10-11,13,15H,1-9,12H2/t15-/m0/s1
• InChIKey: KNXMXEXKNAKEGS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-5-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7587452
• LogD (pH = 7.4): -0.018940674
• Log P: 1.3304911
• 摩尔折射率: 86.389 cm^3
• 极化性: 32.73948 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.66
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4