(3R,4S)-4-phenyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 650872
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-12(2)17-8-16(23-19-21-11-22-25(17)19)18(26)24-9-14(15(20)10-24)13-6-4-3-5-7-13/h3-8,11-12,14-15H,9-10,20H2,1-2H3/t14-,15+/m1/s1
• InChIKey: ZIBUZHCTRNPPCP-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1539285
• LogD (pH = 7.4): 0.16738519
• Log P: 1.7477975
• 摩尔折射率: 111.2778 cm^3
• 极化性: 37.565434 Å^3
• 极化表面积: 89.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.32
• 极化表面积: 89.41 Å^2
• 可自由旋转的化学键: 3