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

• ChemBase编号: 837074
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: n1c([nH]c(=O)cc1C1CC1)c1cc(CN2Cc3c(cc(cc3)OC)CC2)ccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CC1
• InChI: InChI=1S/C24H25N3O2/c1-29-21-8-7-20-15-27(10-9-18(20)12-21)14-16-3-2-4-19(11-16)24-25-22(17-5-6-17)13-23(28)26-24/h2-4,7-8,11-13,17H,5-6,9-10,14-15H2,1H3,(H,25,26,28)
• InChIKey: BOCOARVMRAMAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-2-{3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclopropyl-2-{3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-cyclopropyl-2-{3-[(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.090249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2693362
• LogD (pH = 7.4): 2.9856617
• Log P: 3.2864332
• 摩尔折射率: 115.9608 cm^3
• 极化性: 43.637455 Å^3
• 极化表面积: 53.93 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: 3.56
• LOG S: -5.06
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5