2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 827141
• 分子式: C20H27N9
• 平均质量: 393.48868
• 单一同位素质量: 393.23894191
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(c3c(n2)CCC3)NC)CCC1)C
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1
• InChI: InChI=1S/C20H27N9/c1-21-18-15-6-3-7-16(15)23-20(24-18)29-9-4-5-14(11-29)19-26-25-17(27(19)2)12-28-10-8-22-13-28/h8,10,13-14H,3-7,9,11-12H2,1-2H3,(H,21,23,24)
• InChIKey: VNHPJXJZEASNCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7038104
• LogD (pH = 7.4): 1.0786927
• Log P: 1.3816769
• 摩尔折射率: 116.0033 cm^3
• 极化性: 41.183277 Å^3
• 极化表面积: 89.58 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: 1
• Log P: 2.75
• LOG S: -4.42
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 5