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

• ChemBase编号: 751478
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(c2cnccc2)ccn1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6O/c1-12-10-13(2)23(17(24)21-12)9-8-20-16-19-7-5-15(22-16)14-4-3-6-18-11-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,22)
• InChIKey: YQAKKBLOYVDYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.853892
• LogD (pH = 7.4): 0.88024974
• Log P: 0.8805954
• 摩尔折射率: 93.7715 cm^3
• 极化性: 35.429493 Å^3
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -3.19
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5