(3R,4S)-4-(3-methoxyphenyl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 550281
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(C(=O)N3C[C@@H]([C@H](C3)N)c3cc(OC)ccc3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1c(C)nn2c1nc(C)cc2C
• InChI: InChI=1S/C21H25N5O2/c1-12-8-13(2)26-20(23-12)19(14(3)24-26)21(27)25-10-17(18(22)11-25)15-6-5-7-16(9-15)28-4/h5-9,17-18H,10-11,22H2,1-4H3/t17-,18+/m1/s1
• InChIKey: TWYHQXKRJGSTTO-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8760862
• LogD (pH = 7.4): -0.5401275
• Log P: 1.019941
• 摩尔折射率: 118.4691 cm^3
• 极化性: 40.79612 Å^3
• 极化表面积: 85.75 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: 0.08
• LOG S: -3.35
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 3