1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 715301
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cc(ncn1)N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)N)NC1CC1
• InChI: InChI=1S/C18H28N6O/c19-16-10-17(21-12-20-16)23-8-5-15(6-9-23)24-7-1-2-13(11-24)18(25)22-14-3-4-14/h10,12-15H,1-9,11H2,(H,22,25)(H2,19,20,21)
• InChIKey: NYFWRSKZQCGLQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(6-aminopyrimidin-4-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.540927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1518354
• LogD (pH = 7.4): -1.5765325
• Log P: 0.65589064
• 摩尔折射率: 100.0874 cm^3
• 极化性: 37.15083 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4