N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 358593
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(noc2c1CCCC2)C(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C17H19N5O2/c1-2-12(13-10-22-9-5-8-18-17(22)20-13)19-16(23)15-11-6-3-4-7-14(11)24-21-15/h5,8-10,12H,2-4,6-7H2,1H3,(H,19,23)
• InChIKey: VUVYNWOFEDVAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.448946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7445782
• LogD (pH = 7.4): 1.7455703
• Log P: 1.7455865
• 摩尔折射率: 90.4567 cm^3
• 极化性: 32.87893 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.9
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4