4-(3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}propyl)piperazin-2-one

• ChemBase编号: 493874
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: n1c(c(cnc1NCCCN1CC(=O)NCC1)C)N(C)C
• Canonical SMILES: O=C1NCCN(C1)CCCNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H24N6O/c1-11-9-17-14(18-13(11)19(2)3)16-5-4-7-20-8-6-15-12(21)10-20/h9H,4-8,10H2,1-3H3,(H,15,21)(H,16,17,18)
• InChIKey: ASOHUDVRGUDUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}propyl)piperazin-2-one
• IUPAC传统名: 4-(3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}propyl)piperazin-2-one
• 别名: 4-(3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}propyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.685957
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7351179
• LogD (pH = 7.4): 0.06413701
• Log P: 0.21901846
• 摩尔折射率: 86.3644 cm^3
• 极化性: 31.174421 Å^3
• 极化表面积: 73.39 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: 2
• Log P: 2.07
• LOG S: -3.1
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6