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

• ChemBase编号: 645118
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C)C(C)C)ncn2
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(C(C)C)n2c(n1)ncn2)C
• InChI: InChI=1S/C19H30N6O3/c1-13(2)17-7-16(22-19-20-12-21-25(17)19)18(27)24-9-14(15(10-24)11-26)8-23(3)5-6-28-4/h7,12-15,26H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: SSSWWAUWCUQQAC-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1775043
• LogD (pH = 7.4): -1.5559808
• Log P: -0.009277746
• 摩尔折射率: 119.1643 cm^3
• 极化性: 40.38304 Å^3
• 极化表面积: 96.09 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: 7
• 质子供体: 1
• Log P: -2.58
• LOG S: -1.15
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 8