N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 457837
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(ncc(C(=O)NC[C@H]2N(CCC2)CC)cn1)c1cnccc1
• Canonical SMILES: CCN1CCC[C@H]1CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H21N5O/c1-2-22-8-4-6-15(22)12-21-17(23)14-10-19-16(20-11-14)13-5-3-7-18-9-13/h3,5,7,9-11,15H,2,4,6,8,12H2,1H3,(H,21,23)/t15-/m0/s1
• InChIKey: FRTXRJKOGONBMK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.078325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8771111
• LogD (pH = 7.4): -0.081656404
• Log P: 0.96399015
• 摩尔折射率: 99.9305 cm^3
• 极化性: 34.4456 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.84
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5