4-(propan-2-yl)-6-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine-1-carbonyl)pyrimidin-2-amine

• ChemBase编号: 744543
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: n12c(N3CCN(C(=O)c4nc(nc(c4)C(C)C)N)CC3)ccnc1nnc2
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCN(CC1)c1ccnc2n1cnn2)C(C)C
• InChI: InChI=1S/C17H21N9O/c1-11(2)12-9-13(22-16(18)21-12)15(27)25-7-5-24(6-8-25)14-3-4-19-17-23-20-10-26(14)17/h3-4,9-11H,5-8H2,1-2H3,(H2,18,21,22)
• InChIKey: VCIVZGXVWFITDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-6-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine-1-carbonyl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine-1-carbonyl)pyrimidin-2-amine
• 别名: 4-isopropyl-6-[(4-[1,2,4]triazolo[4,3-a]pyrimidin-5-ylpiperazin-1-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.130981
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.34113133
• LogD (pH = 7.4): -0.34054863
• Log P: -0.3405412
• 摩尔折射率: 104.4111 cm^3
• 极化性: 36.612747 Å^3
• 极化表面积: 118.43 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: 1
• Log P: -0.73
• LOG S: -2.56
• 极化表面积: 118.43 Å^2
• 可自由旋转的化学键: 3