N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}azepan-4-amine

• ChemBase编号: 511854
• 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)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C16H23N5O/c1-12-14(21-10-5-8-17-16(21)18-12)15(22)20-9-4-6-13(7-11-20)19(2)3/h5,8,10,13H,4,6-7,9,11H2,1-3H3
• InChIKey: IWPCFBHOVGBKEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}azepan-4-amine
• 别名: N,N-dimethyl-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7360194
• LogD (pH = 7.4): -2.6640449
• Log P: -0.29917258
• 摩尔折射率: 88.2261 cm^3
• 极化性: 32.548347 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: 0.38
• LOG S: -1.72
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2