N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 549749
• 分子式: C24H28N6
• 平均质量: 400.51932
• 单一同位素质量: 400.23754493
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNc2c3c(ncn2)CCC3)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNc1ncnc2c1CCC2
• InChI: InChI=1S/C24H28N6/c1-18-6-2-3-10-22(18)29-12-14-30(15-13-29)24-19(7-5-11-25-24)16-26-23-20-8-4-9-21(20)27-17-28-23/h2-3,5-7,10-11,17H,4,8-9,12-16H2,1H3,(H,26,27,28)
• InChIKey: KERVMCGRHALJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.302017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4138992
• LogD (pH = 7.4): 4.4292545
• Log P: 4.459536
• 摩尔折射率: 124.4746 cm^3
• 极化性: 45.128643 Å^3
• 极化表面积: 57.18 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.42
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5