2-{2-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 713073
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)c1c(CN2C(CCC2)C)cccc1
• Canonical SMILES: CC1CCCN1Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C19H25N3O/c1-13(2)17-11-18(23)21-19(20-17)16-9-5-4-8-15(16)12-22-10-6-7-14(22)3/h4-5,8-9,11,13-14H,6-7,10,12H2,1-3H3,(H,20,21,23)
• InChIKey: QVTAZLNPQWUQAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13197672
• LogD (pH = 7.4): 1.278664
• Log P: 2.4821823
• 摩尔折射率: 95.3374 cm^3
• 极化性: 36.024334 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.86963

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.97
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4