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

• ChemBase编号: 622217
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C18H27N7O/c1-19-17-13-4-3-5-14(13)20-18(21-17)25-8-6-12(7-9-25)10-15-22-23-16(11-26)24(15)2/h12,26H,3-11H2,1-2H3,(H,19,20,21)
• InChIKey: AULSBWSMQZYYRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.74638623
• LogD (pH = 7.4): 0.57207096
• Log P: 0.8173419
• 摩尔折射率: 105.0842 cm^3
• 极化性: 37.320927 Å^3
• 极化表面积: 91.99 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: 2
• Log P: 0.91
• LOG S: -2.58
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 5