N,N,4-trimethyl-5-[4-(9H-purin-6-yl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 630749
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: c12c(N3CCN(C(=O)c4c(nc(nc4)N(C)C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H21N9O/c1-11-12(8-18-17(23-11)24(2)3)16(27)26-6-4-25(5-7-26)15-13-14(20-9-19-13)21-10-22-15/h8-10H,4-7H2,1-3H3,(H,19,20,21,22)
• InChIKey: OYQLVVVASWRCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[4-(9H-purin-6-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-[4-(9H-purin-6-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-{[4-(9H-purin-6-yl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 9.839077
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.2193266
• LogD (pH = 7.4): 0.32408813
• Log P: 0.32883513
• 摩尔折射率: 102.9497 cm^3
• 极化性: 37.255104 Å^3
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.38
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 3