N-methyl-5-{[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}furan-2-carboxamide

• ChemBase编号: 447182
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(c2sccc2ncn1)N1CCC(NCc2oc(C(=O)NC)cc2)CC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C18H21N5O2S/c1-19-18(24)15-3-2-13(25-15)10-20-12-4-7-23(8-5-12)17-16-14(6-9-26-16)21-11-22-17/h2-3,6,9,11-12,20H,4-5,7-8,10H2,1H3,(H,19,24)
• InChIKey: NJAYIPGCGMBFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}furan-2-carboxamide
• 别名: N-methyl-5-{[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0193198
• LogD (pH = 7.4): 0.72168857
• Log P: 1.4369074
• 摩尔折射率: 101.445 cm^3
• 极化性: 38.8503 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.49
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5