2-methyl-6-{2-[(thiolan-3-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 706773
• 分子式: C11H17N3OS
• 平均质量: 239.33718
• 单一同位素质量: 239.10923318
• SMILES: [nH]1c(=O)cc(nc1C)CCNC1CCSC1
• Canonical SMILES: O=c1cc(CCNC2CSCC2)nc([nH]1)C
• InChI: InChI=1S/C11H17N3OS/c1-8-13-9(6-11(15)14-8)2-4-12-10-3-5-16-7-10/h6,10,12H,2-5,7H2,1H3,(H,13,14,15)
• InChIKey: XVAYEVXQHZSCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[(thiolan-3-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-[2-(thiolan-3-ylamino)ethyl]-3H-pyrimidin-4-one
• 别名: 2-methyl-6-[2-(tetrahydro-3-thienylamino)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.110778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.5167747
• LogD (pH = 7.4): -2.4981706
• Log P: -1.1808705
• 摩尔折射率: 67.7517 cm^3
• 极化性: 25.818218 Å^3
• 极化表面积: 53.49 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: 2
• Log P: -0.57
• LOG S: -1.77
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4