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

• ChemBase编号: 710716
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nc2c(s1)cccc2)N1CCC(CC1)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5OS/c1-13-12-18(25)23-17(21-13)6-9-20-14-7-10-24(11-8-14)19-22-15-4-2-3-5-16(15)26-19/h2-5,12,14,20H,6-11H2,1H3,(H,21,23,25)
• InChIKey: IGAMJDVZBKVXNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.049935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.004212
• LogD (pH = 7.4): 0.018097708
• Log P: 1.3104979
• 摩尔折射率: 104.4961 cm^3
• 极化性: 40.6097 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5