2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 752757
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(c2nc(sc2)C)cc(=O)[nH]c1c1ccc(CN2C[C@@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1csc(n1)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-20-17(11-26-12)16-8-18(25)22-19(21-16)14-4-2-13(3-5-14)9-23-7-6-15(24)10-23/h2-5,8,11,15,24H,6-7,9-10H2,1H3,(H,21,22,25)/t15-/m1/s1
• InChIKey: SSDROTQXXLSNBS-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(2-methyl-1,3-thiazol-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[(3R)-3-hydroxypyrrolidin-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: 9.184124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9807004
• LogD (pH = 7.4): -0.2701869
• Log P: 0.61228997
• 摩尔折射率: 102.382 cm^3
• 极化性: 38.480732 Å^3
• 极化表面积: 77.82 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: 2
• Log P: 1.27
• LOG S: -2.98
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4