1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 340440
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1nc2n(c1)cccn2
• InChI: InChI=1S/C18H20N6O/c1-14-12-15(4-6-19-14)22-8-3-9-23(11-10-22)17(25)16-13-24-7-2-5-20-18(24)21-16/h2,4-7,12-13H,3,8-11H2,1H3
• InChIKey: SAQVOGSQPARLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 2-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2449136
• LogD (pH = 7.4): -1.0499542
• Log P: 0.20303492
• 摩尔折射率: 97.138 cm^3
• 极化性: 35.337257 Å^3
• 极化表面积: 66.63 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: 0.16
• LOG S: -3.1
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2