5,6-dimethyl-2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 685779
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(Cc2nc(sc2)C)C)cc1
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C19H22N4OS/c1-12-13(2)20-18(22-19(12)24)16-7-5-15(6-8-16)9-23(4)10-17-11-25-14(3)21-17/h5-8,11H,9-10H2,1-4H3,(H,20,22,24)
• InChIKey: KPZHNECQWVMPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 5,6-dimethyl-2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.029462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2423139
• LogD (pH = 7.4): 2.38314
• Log P: 2.4719129
• 摩尔折射率: 102.4786 cm^3
• 极化性: 38.500393 Å^3
• 极化表面积: 57.59 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: 1
• Log P: 2.2
• LOG S: -3.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5