4-(oxan-2-ylmethyl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 818379
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(c2sccc2ncn1)N1CCC(C(=O)O)(CC2OCCCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1scc2)CC1CCCCO1
• InChI: InChI=1S/C18H23N3O3S/c22-17(23)18(11-13-3-1-2-9-24-13)5-7-21(8-6-18)16-15-14(4-10-25-15)19-12-20-16/h4,10,12-13H,1-3,5-9,11H2,(H,22,23)
• InChIKey: MUEWPZBTJSXMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxan-2-ylmethyl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(oxan-2-ylmethyl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(tetrahydro-2H-pyran-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.7724714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2776191
• LogD (pH = 7.4): 0.5181193
• Log P: 2.8831
• 摩尔折射率: 96.4085 cm^3
• 极化性: 37.718002 Å^3
• 极化表面积: 75.55 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: 3.08
• LOG S: -4.07
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4