1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazine

• ChemBase编号: 707360
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)C2CCN(CC2)C(C)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc2n1ncn2)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H29N7O/c1-14(2)23-6-4-16(5-7-23)18(27)25-10-8-24(9-11-25)17-12-15(3)22-19-20-13-21-26(17)19/h12-14,16H,4-11H2,1-3H3
• InChIKey: VNZQAVWYCFLXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazine
• IUPAC传统名: 1-(1-isopropylpiperidine-4-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-{4-[(1-isopropyl-4-piperidinyl)carbonyl]-1-piperazinyl}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4600277
• LogD (pH = 7.4): -1.0511044
• Log P: 0.8752803
• 摩尔折射率: 117.0933 cm^3
• 极化性: 39.650024 Å^3
• 极化表面积: 69.87 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: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.31
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 3