2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 641546
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc(nc1)NC)CC
• InChI: InChI=1S/C16H27N5O3/c1-3-20(4-5-22)8-13-9-21(10-14(13)11-23)15(24)12-6-18-16(17-2)19-7-12/h6-7,13-14,22-23H,3-5,8-11H2,1-2H3,(H,17,18,19)/t13-,14-/m1/s1
• InChIKey: WOECNGXVLCGPTI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-{ethyl[((3R*,4R*)-4-(hydroxymethyl)-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-3-pyrrolidinyl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.102621
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.096352
• LogD (pH = 7.4): -3.6516466
• Log P: -1.7797562
• 摩尔折射率: 94.6456 cm^3
• 极化性: 34.85953 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.46
• LOG S: -0.87
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 8