2-({6-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 629455
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: N1(c2cc(ncn2)NCCO)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OCCNc1ncnc(c1)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C16H27N5O3/c22-4-1-17-15-7-16(19-12-18-15)21-9-13(14(10-21)11-23)8-20-2-5-24-6-3-20/h7,12-14,22-23H,1-6,8-11H2,(H,17,18,19)/t13-,14-/m1/s1
• InChIKey: NWLYDOHBMXVYIF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]-4-pyrimidinyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.192412
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.9787164
• LogD (pH = 7.4): -1.3752391
• Log P: -1.0348841
• 摩尔折射率: 95.2093 cm^3
• 极化性: 34.955986 Å^3
• 极化表面积: 93.98 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: 6
• 质子供体: 3
• Log P: -0.71
• LOG S: -0.05
• 极化表面积: 93.98 Å^2
• 可自由旋转的化学键: 7