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

• ChemBase编号: 724511
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(CN(CCn2c(ncc2)C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)C)CCn1ccnc1C
• InChI: InChI=1S/C20H25N5O/c1-14-15(2)22-19(23-20(14)26)18-7-5-6-17(12-18)13-24(4)10-11-25-9-8-21-16(25)3/h5-9,12H,10-11,13H2,1-4H3,(H,22,23,26)
• InChIKey: OIZUPFOCQSDUKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.151913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6312647
• LogD (pH = 7.4): 0.6560318
• Log P: 1.5435282
• 摩尔折射率: 105.1203 cm^3
• 极化性: 39.310085 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6