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

• ChemBase编号: 428871
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1c([nH]c(=O)cc1C1CC1)c1cc(CN(Cc2nc(sc2)C)C)ccc1
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CC1
• InChI: InChI=1S/C20H22N4OS/c1-13-21-17(12-26-13)11-24(2)10-14-4-3-5-16(8-14)20-22-18(15-6-7-15)9-19(25)23-20/h3-5,8-9,12,15H,6-7,10-11H2,1-2H3,(H,22,23,25)
• InChIKey: ZMVFHSUTUTVEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-2-[3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclopropyl-2-[3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-cyclopropyl-2-[3-({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: 9.070499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2975466
• LogD (pH = 7.4): 2.4168704
• Log P: 2.5001318
• 摩尔折射率: 105.3149 cm^3
• 极化性: 39.61412 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 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: -3.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6