2-methyl-6-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 531719
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(Cc2c(ccs2)C)CCC1
• Canonical SMILES: Cc1[nH]c(=O)cc(n1)C1CCCN(C1)Cc1sccc1C
• InChI: InChI=1S/C16H21N3OS/c1-11-5-7-21-15(11)10-19-6-3-4-13(9-19)14-8-16(20)18-12(2)17-14/h5,7-8,13H,3-4,6,9-10H2,1-2H3,(H,17,18,20)
• InChIKey: XIFMYSQUPGFIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 2-methyl-6-{1-[(3-methyl-2-thienyl)methyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.093119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3678756
• LogD (pH = 7.4): -0.08308853
• Log P: 1.2401156
• 摩尔折射率: 87.1342 cm^3
• 极化性: 32.757507 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.03
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3