(3S)-N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}azepan-3-amine

• ChemBase编号: 390297
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C16H23N5O/c1-12-14(21-10-6-8-17-16(21)18-12)15(22)20-9-5-4-7-13(11-20)19(2)3/h6,8,10,13H,4-5,7,9,11H2,1-3H3/t13-/m0/s1
• InChIKey: ZOEDYUDAMADIAE-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1150386
• LogD (pH = 7.4): -1.5210706
• Log P: 0.085436344
• 摩尔折射率: 87.9617 cm^3
• 极化性: 32.548344 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 0.55
• LOG S: -1.87
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2