4-(1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 552865
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CCC(c3cc(N4CCCC4)ncn3)CC1)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H24N8O/c1-26-19-17(24-25-26)10-15(12-21-19)20(29)28-8-4-14(5-9-28)16-11-18(23-13-22-16)27-6-2-3-7-27/h10-14H,2-9H2,1H3
• InChIKey: CMIXLYOAYZCSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-(1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 3-methyl-6-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-3H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4016055
• LogD (pH = 7.4): 1.4578339
• Log P: 1.4586011
• 摩尔折射率: 121.2767 cm^3
• 极化性: 40.89326 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.4
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3