(3R,4S)-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-phenylpyrrolidin-3-amine

• ChemBase编号: 768637
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C18H18ClN5O/c1-11-7-21-17-15(19)16(22-24(17)8-11)18(25)23-9-13(14(20)10-23)12-5-3-2-4-6-12/h2-8,13-14H,9-10,20H2,1H3/t13-,14+/m1/s1
• InChIKey: KIUNYPRPMILTIQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6830984
• LogD (pH = 7.4): 0.6382151
• Log P: 2.218627
• 摩尔折射率: 107.1472 cm^3
• 极化性: 36.698635 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.44
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 2