2-(3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 512713
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c(c2nc(sc2)C)cc(=O)[nH]c1c1cc(CN2[C@H](CO)CCC2)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1csc(n1)C
• InChI: InChI=1S/C20H22N4O2S/c1-13-21-18(12-27-13)17-9-19(26)23-20(22-17)15-5-2-4-14(8-15)10-24-7-3-6-16(24)11-25/h2,4-5,8-9,12,16,25H,3,6-7,10-11H2,1H3,(H,22,23,26)/t16-/m0/s1
• InChIKey: AWUQEEDKPMBGAY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-6-(2-methyl-1,3-thiazol-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-6-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5392891
• LogD (pH = 7.4): 0.13851367
• Log P: 1.0910882
• 摩尔折射率: 107.0266 cm^3
• 极化性: 40.31834 Å^3
• 极化表面积: 77.82 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.61
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5