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

• ChemBase编号: 400819
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C16H23N5O/c1-5-7-20-11-15(14(4)19-20)10-17-6-8-21-13(3)9-12(2)18-16(21)22/h5,9,11,17H,1,6-8,10H2,2-4H3
• InChIKey: PWHWCGNMBPXKQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0935986
• LogD (pH = 7.4): -0.40950444
• Log P: 0.6859672
• 摩尔折射率: 100.2657 cm^3
• 极化性: 33.24187 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 0.85
• LOG S: -2.13
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7