N-(propan-2-yl)-1-(1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 504527
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: c1(nnn(c1)C1CCN(c2cc(ncn2)NC(C)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCC(CC1)n1nnc(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C18H28N8O/c1-12(2)21-16-9-17(20-11-19-16)25-7-5-14(6-8-25)26-10-15(23-24-26)18(27)22-13(3)4/h9-14H,5-8H2,1-4H3,(H,22,27)(H,19,20,21)
• InChIKey: JBNRTNGBJFXAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-(1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[6-(isopropylamino)pyrimidin-4-yl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-{1-[6-(isopropylamino)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843222
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.26574442
• LogD (pH = 7.4): 1.5283786
• Log P: 1.6832719
• 摩尔折射率: 118.691 cm^3
• 极化性: 38.66952 Å^3
• 极化表面积: 100.86 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: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.44
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6