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

• ChemBase编号: 845252
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)CCN1CCCC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)CCN2CCCC2)c2c(n1)scc2
• InChI: InChI=1S/C18H26N4S/c1-14-19-17(16-7-13-23-18(16)20-14)22-11-5-15(6-12-22)4-10-21-8-2-3-9-21/h7,13,15H,2-6,8-12H2,1H3
• InChIKey: CKFMCNNPGCCTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 2-methyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07066179
• LogD (pH = 7.4): 1.0662782
• Log P: 3.7814937
• 摩尔折射率: 97.8696 cm^3
• 极化性: 37.28084 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.14
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4