N3-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 383265
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: N1(C(=O)N)CC(C(=O)NCCNc2nc(nc(c2)C)CCCC)CCC1
• Canonical SMILES: CCCCc1nc(NCCNC(=O)C2CCCN(C2)C(=O)N)cc(n1)C
• InChI: InChI=1S/C18H30N6O2/c1-3-4-7-15-22-13(2)11-16(23-15)20-8-9-21-17(25)14-6-5-10-24(12-14)18(19)26/h11,14H,3-10,12H2,1-2H3,(H2,19,26)(H,21,25)(H,20,22,23)
• InChIKey: ZMXPOYAPNSEKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-{2-[(2-butyl-6-methyl-4-pyrimidinyl)amino]ethyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.203389
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.27396283
• LogD (pH = 7.4): 0.998383
• Log P: 1.1189543
• 摩尔折射率: 102.1882 cm^3
• 极化性: 38.15962 Å^3
• 极化表面积: 113.24 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: 3
• Log P: 0.42
• LOG S: -2.2
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 8