2-[(2-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 752213
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: [nH]1c(nc(cc1=O)C)NCCNCc1nc2c([nH]1)c(c(cc2)C)C
• Canonical SMILES: Cc1nc(NCCNCc2[nH]c3c(n2)ccc(c3C)C)[nH]c(=O)c1
• InChI: InChI=1S/C17H22N6O/c1-10-4-5-13-16(12(10)3)22-14(21-13)9-18-6-7-19-17-20-11(2)8-15(24)23-17/h4-5,8,18H,6-7,9H2,1-3H3,(H,21,22)(H2,19,20,23,24)
• InChIKey: VLVCCKNMWNHPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(2-{[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)amino]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-[(2-{[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]amino}ethyl)amino]-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.104249
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.032982208
• LogD (pH = 7.4): 1.3162897
• Log P: 1.4405564
• 摩尔折射率: 94.3991 cm^3
• 极化性: 36.52874 Å^3
• 极化表面积: 94.2 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: 4
• Log P: 1.76
• LOG S: -3.09
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6