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

• ChemBase编号: 859358
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(nc(cc(=O)[nH]1)C1CC1)c1c(CN(C2CCCCCC2)C)cccc1
• Canonical SMILES: CN(C1CCCCCC1)Cc1ccccc1c1nc(cc(=O)[nH]1)C1CC1
• InChI: InChI=1S/C22H29N3O/c1-25(18-9-4-2-3-5-10-18)15-17-8-6-7-11-19(17)22-23-20(16-12-13-16)14-21(26)24-22/h6-8,11,14,16,18H,2-5,9-10,12-13,15H2,1H3,(H,23,24,26)
• InChIKey: UQYGGCKWJCVJOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.893029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7278789
• LogD (pH = 7.4): 1.8349158
• Log P: 3.0707428
• 摩尔折射率: 107.1906 cm^3
• 极化性: 40.823845 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.07
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5