N,N-dimethyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazine-1-carboxamide

• ChemBase编号: 854115
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)NCCC)CC1)N(C)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C15H26N6O/c1-4-5-16-14-17-10-13(11-18-14)12-20-6-8-21(9-7-20)15(22)19(2)3/h10-11H,4-9,12H2,1-3H3,(H,16,17,18)
• InChIKey: BDTWUIKXZMIUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.871958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29418474
• LogD (pH = 7.4): 0.19801874
• Log P: 0.20984724
• 摩尔折射率: 89.4688 cm^3
• 极化性: 33.08416 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.02
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5