2-(4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 362794
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(N2CCN(c3c(C#N)cccn3)CC2)cc(ncn1)NC(C)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C17H21N7/c1-13(2)22-15-10-16(21-12-20-15)23-6-8-24(9-7-23)17-14(11-18)4-3-5-19-17/h3-5,10,12-13H,6-9H2,1-2H3,(H,20,21,22)
• InChIKey: YHWOLUVGIDJBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[6-(isopropylamino)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[6-(isopropylamino)pyrimidin-4-yl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 极化表面积: 80.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1620162
• LogD (pH = 7.4): 2.4158573
• Log P: 2.5639765
• 摩尔折射率: 97.5659 cm^3
• 极化性: 34.644855 Å^3

Provided by Chembridge

• 极化表面积: 80.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.76