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

• ChemBase编号: 564573
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C16H20N8O/c1-10-8-14(25)22-16(20-10)19-7-6-18-15-17-5-4-13(21-15)12-9-24(3)23-11(12)2/h4-5,8-9H,6-7H2,1-3H3,(H,17,18,21)(H2,19,20,22,25)
• InChIKey: OVELBYIEMWOREH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101947
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.29543647
• LogD (pH = 7.4): 0.30843484
• Log P: 0.31629986
• 摩尔折射率: 107.8944 cm^3
• 极化性: 35.967567 Å^3
• 极化表面积: 109.12 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: 5
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.19
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 6