(3S,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 414954
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1nc2n(c1)cccn2)C
• InChI: InChI=1S/C16H23N5O/c1-11(2)12-8-21(10-14(12)19(3)4)15(22)13-9-20-7-5-6-17-16(20)18-13/h5-7,9,11-12,14H,8,10H2,1-4H3/t12-,14+/m0/s1
• InChIKey: BINRLMLPZQYXJL-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5646832
• LogD (pH = 7.4): -1.0042217
• Log P: 0.66889536
• 摩尔折射率: 87.4411 cm^3
• 极化性: 32.62448 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 0.06
• LOG S: -2.76
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3