1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 444598
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1c(N2CCC(N3CCCCC3)(C(=O)N)CC2)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C18H29N7O/c19-16(26)18(25-8-2-1-3-9-25)6-10-24(11-7-18)15-12-14(21-13-4-5-13)22-17(20)23-15/h12-13H,1-11H2,(H2,19,26)(H3,20,21,22,23)
• InChIKey: XWNWOHKEESNYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.628568
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.0885046
• LogD (pH = 7.4): -0.07498411
• Log P: 0.9112572
• 摩尔折射率: 105.369 cm^3
• 极化性: 38.299732 Å^3
• 极化表面积: 113.4 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: 3
• Log P: 1.81
• LOG S: -3.37
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 5