N-(propan-2-yl)-6-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperazin-1-yl)pyrimidin-4-amine

• ChemBase编号: 439851
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(N2CCN(Cc3nc(ncc3)C(C)C)CC2)cc(ncn1)NC(C)C
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCN(CC1)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C19H29N7/c1-14(2)19-20-6-5-16(24-19)12-25-7-9-26(10-8-25)18-11-17(21-13-22-18)23-15(3)4/h5-6,11,13-15H,7-10,12H2,1-4H3,(H,21,22,23)
• InChIKey: GGWHPZZHJDRWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-6-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperazin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-isopropyl-6-{4-[(2-isopropylpyrimidin-4-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• 别名: N-isopropyl-6-{4-[(2-isopropylpyrimidin-4-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5057738
• LogD (pH = 7.4): 3.1014876
• Log P: 3.2109659
• 摩尔折射率: 107.7697 cm^3
• 极化性: 39.58824 Å^3
• 极化表面积: 70.07 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.68
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6