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

• ChemBase编号: 823544
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(c2cc(ncn2)NCCO)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OCCNc1ncnc(c1)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C16H27N5O2/c22-6-3-17-15-7-16(19-12-18-15)21-9-13(14(10-21)11-23)8-20-4-1-2-5-20/h7,12-14,22-23H,1-6,8-11H2,(H,17,18,19)/t13-,14-/m1/s1
• InChIKey: QTELEVMKKLUVSI-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192412
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.07596
• LogD (pH = 7.4): -2.579439
• Log P: -0.41058618
• 摩尔折射率: 93.6758 cm^3
• 极化性: 34.236057 Å^3
• 极化表面积: 84.75 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: 5
• 质子供体: 3
• Log P: 0.38
• LOG S: -0.86
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 7