(1R,3S)-3-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)cyclopentan-1-amine

• ChemBase编号: 337537
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)[C@@H]2C[C@H](N)CC2)CC1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C16H23N7O/c1-11-8-14(23-16(20-11)18-10-19-23)21-4-6-22(7-5-21)15(24)12-2-3-13(17)9-12/h8,10,12-13H,2-7,9,17H2,1H3/t12-,13+/m0/s1
• InChIKey: LOUCDSORCXHNDC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)cyclopentan-1-amine
• 别名: ((1R*,3S*)-3-{[4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]carbonyl}cyclopentyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2339184
• LogD (pH = 7.4): -2.829629
• Log P: -0.20939523
• 摩尔折射率: 102.1278 cm^3
• 极化性: 34.142784 Å^3
• 极化表面积: 92.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -1.89
• 极化表面积: 92.65 Å^2
• 可自由旋转的化学键: 2