N-methyl-2-(4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4-amine

• ChemBase编号: 526314
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1c(N2CCN(Cc3cnc(nc3)C(C)C)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C17H25N7/c1-13(2)16-20-10-14(11-21-16)12-23-6-8-24(9-7-23)17-19-5-4-15(18-3)22-17/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,18,19,22)
• InChIKey: FEDTYXZRIQQASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 2-{4-[(2-isopropylpyrimidin-5-yl)methyl]piperazin-1-yl}-N-methylpyrimidin-4-amine
• 别名: 2-{4-[(2-isopropylpyrimidin-5-yl)methyl]piperazin-1-yl}-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.69928664
• LogD (pH = 7.4): 2.260099
• Log P: 2.3323603
• 摩尔折射率: 98.757 cm^3
• 极化性: 35.91018 Å^3
• 极化表面积: 70.07 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: 1.39
• LOG S: -1.76
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5