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

• ChemBase编号: 550256
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1([nH]c(=O)cc(n1)COC)c1cc(CN(Cc2nc(sc2)C)C)ccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-13-20-17(12-26-13)10-23(2)9-14-5-4-6-15(7-14)19-21-16(11-25-3)8-18(24)22-19/h4-8,12H,9-11H2,1-3H3,(H,21,22,24)
• InChIKey: SLPSNJKYCOTXSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.056101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47038063
• LogD (pH = 7.4): 1.5891129
• Log P: 1.672579
• 摩尔折射率: 104.4164 cm^3
• 极化性: 39.20271 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.78
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7