[(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 816917
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(nc(c1C)C)N1CCCC1)C
• InChI: InChI=1S/C20H35N5O2/c1-15-16(2)21-20(24-7-5-6-8-24)22-19(15)25-12-17(18(13-25)14-26)11-23(3)9-10-27-4/h17-18,26H,5-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: YBORYRUNGWMNSJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.245138
• LogD (pH = 7.4): -0.34207937
• Log P: 1.5969261
• 摩尔折射率: 111.927 cm^3
• 极化性: 41.509758 Å^3
• 极化表面积: 64.96 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.72
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8