3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}propanamide

• ChemBase编号: 770309
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCCNc1cccnc1
• InChI: InChI=1S/C17H23N5O2/c1-13-11-14(2)22(17(24)21-13)10-6-16(23)20-9-4-8-19-15-5-3-7-18-12-15/h3,5,7,11-12,19H,4,6,8-10H2,1-2H3,(H,20,23)
• InChIKey: ZASHLZPRPVQMJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[3-(pyridin-3-ylamino)propyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[3-(pyridin-3-ylamino)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.604833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0252664
• LogD (pH = 7.4): -0.7224557
• Log P: -0.7160668
• 摩尔折射率: 94.7653 cm^3
• 极化性: 34.85828 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.54
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8