6-cyclopropyl-2-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 666992
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c([nH]c(=O)cc1C1CC1)c1ccc(CN(CCc2c([nH]nc2C)C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1[nH]c(=O)cc(n1)C1CC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H27N5O/c1-14-19(15(2)26-25-14)10-11-27(3)13-16-4-6-18(7-5-16)22-23-20(17-8-9-17)12-21(28)24-22/h4-7,12,17H,8-11,13H2,1-3H3,(H,25,26)(H,23,24,28)
• InChIKey: DVXNHAAIQAXBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-2-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclopropyl-2-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-cyclopropyl-2-(4-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.659826
• LogD (pH = 7.4): 0.90905035
• Log P: 2.0192618
• 摩尔折射率: 114.3716 cm^3
• 极化性: 42.178856 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.65
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7