N4-cyclopropyl-6-(4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 743902
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1c(N2CCN(Cc3cn(cc3)C(C)C)CC2)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(NC2CC2)cc(n1)N1CCN(CC1)Cc1ccn(c1)C(C)C
• InChI: InChI=1S/C19H29N7/c1-14(2)26-6-5-15(13-26)12-24-7-9-25(10-8-24)18-11-17(21-16-3-4-16)22-19(20)23-18/h5-6,11,13-14,16H,3-4,7-10,12H2,1-2H3,(H3,20,21,22,23)
• InChIKey: AOTSIGQYAXJNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-6-(4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-6-{4-[(1-isopropylpyrrol-3-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• 别名: N~4~-cyclopropyl-6-{4-[(1-isopropyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.048056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27944544
• LogD (pH = 7.4): 2.376756
• Log P: 2.783433
• 摩尔折射率: 109.3149 cm^3
• 极化性: 39.4918 Å^3
• 极化表面积: 75.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -3.68
• 极化表面积: 75.24 Å^2
• 可自由旋转的化学键: 6