[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 462041
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C16H25N5O2/c1-20(5-6-23-2)7-12-8-21(9-13(12)10-22)16-14-3-4-17-15(14)18-11-19-16/h3-4,11-13,22H,5-10H2,1-2H3,(H,17,18,19)/t12-,13-/m1/s1
• InChIKey: SMDCLPQWVCFLKW-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.560601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4915915
• LogD (pH = 7.4): -1.6110595
• Log P: 0.22573125
• 摩尔折射率: 91.4178 cm^3
• 极化性: 34.74842 Å^3
• 极化表面积: 77.51 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: 2
• Log P: -1.29
• LOG S: 0.5
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 7