{[5-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 640653
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(c2c3c(ncn2)CCC3)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc2c1CCC2)CN(C)C
• InChI: InChI=1S/C19H29N7/c1-4-26-17(12-24(2)3)22-23-18(26)14-8-10-25(11-9-14)19-15-6-5-7-16(15)20-13-21-19/h13-14H,4-12H2,1-3H3
• InChIKey: VKKCKWFSGZQSJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.122328445
• LogD (pH = 7.4): 1.4777318
• Log P: 1.5427308
• 摩尔折射率: 106.8447 cm^3
• 极化性: 38.89904 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.12
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5