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

• ChemBase编号: 317604
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(nc(cc(=O)[nH]1)C1CC1)c1c(CN(C(CCC)C)CC)cccc1
• Canonical SMILES: CCCC(N(Cc1ccccc1c1nc(cc(=O)[nH]1)C1CC1)CC)C
• InChI: InChI=1S/C21H29N3O/c1-4-8-15(3)24(5-2)14-17-9-6-7-10-18(17)21-22-19(16-11-12-16)13-20(25)23-21/h6-7,9-10,13,15-16H,4-5,8,11-12,14H2,1-3H3,(H,22,23,25)
• InChIKey: CFWQDTGAGGXALV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.883922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.587198
• LogD (pH = 7.4): 1.7223896
• Log P: 2.9541655
• 摩尔折射率: 104.6164 cm^3
• 极化性: 39.713978 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.84
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8