[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 729915
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c12c(C(=O)N3C[C@H]([C@H](C3)CO)CN(CCOC)C)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(C)nn2c1nc(C)cc2C)C
• InChI: InChI=1S/C20H31N5O3/c1-13-8-14(2)25-19(21-13)18(15(3)22-25)20(27)24-10-16(17(11-24)12-26)9-23(4)6-7-28-5/h8,16-17,26H,6-7,9-12H2,1-5H3/t16-,17-/m1/s1
• InChIKey: TYDHSEGHLKORHZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.747741
• LogD (pH = 7.4): -2.1261668
• Log P: -0.57946295
• 摩尔折射率: 119.8924 cm^3
• 极化性: 41.073883 Å^3
• 极化表面积: 83.2 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: 1
• Log P: -2.72
• LOG S: -1.03
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 7