1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 668850
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: n1(c(nnc1C1CCN(c2c3c(ncn2)CCC3)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc2c1CCC2)CN1CCCC1
• InChI: InChI=1S/C20H29N7/c1-25-18(13-26-9-2-3-10-26)23-24-19(25)15-7-11-27(12-8-15)20-16-5-4-6-17(16)21-14-22-20/h14-15H,2-13H2,1H3
• InChIKey: NUWJAAMHKGTKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3201588
• LogD (pH = 7.4): 1.4150809
• Log P: 1.5917203
• 摩尔折射率: 109.6371 cm^3
• 极化性: 40.013466 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.35
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4