N-[1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)azepan-4-yl]thiophene-2-carboxamide

• ChemBase编号: 320588
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: C(=O)(c1sccc1)NC1CCN(Cc2cnc(nc2)NC(C)C)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCCC(CC1)NC(=O)c1cccs1)C
• InChI: InChI=1S/C19H27N5OS/c1-14(2)22-19-20-11-15(12-21-19)13-24-8-3-5-16(7-9-24)23-18(25)17-6-4-10-26-17/h4,6,10-12,14,16H,3,5,7-9,13H2,1-2H3,(H,23,25)(H,20,21,22)
• InChIKey: RWNCIRWDTKFGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)azepan-4-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}azepan-4-yl)thiophene-2-carboxamide
• 别名: N-(1-{[2-(isopropylamino)-5-pyrimidinyl]methyl}-4-azepanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.243639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14553612
• LogD (pH = 7.4): 1.6055142
• Log P: 2.2305222
• 摩尔折射率: 107.6028 cm^3
• 极化性: 39.99221 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.46
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6