2-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 669432
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: Cc1nc(N2CCCC(C2)C(=O)c2ccccn2)c2c(n1)scc2
• InChI: InChI=1S/C18H18N4OS/c1-12-20-17(14-7-10-24-18(14)21-12)22-9-4-5-13(11-22)16(23)15-6-2-3-8-19-15/h2-3,6-8,10,13H,4-5,9,11H2,1H3
• InChIKey: KPUJEGGLUGGCKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidine-3-carbonyl)pyridine
• 别名: [1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl](pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.154414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4119055
• LogD (pH = 7.4): 3.582755
• Log P: 3.585446
• 摩尔折射率: 94.8976 cm^3
• 极化性: 36.031155 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.95
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3