(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 479501
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C19H22N6O2/c1-23(2)16-12-24(11-15(16)13-5-7-14(27-3)8-6-13)18(26)17-21-19-20-9-4-10-25(19)22-17/h4-10,15-16H,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: UUXNBNPPOOGNBY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.165824
• LogD (pH = 7.4): 0.6139335
• Log P: 1.740959
• 摩尔折射率: 113.6979 cm^3
• 极化性: 38.339787 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.22
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4