2,5,6-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyrimidin-4-amine

• ChemBase编号: 594342
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(nc(nc(c1C)C)C)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNc2nc(C)nc(c2C)C)CC1
• InChI: InChI=1S/C17H29N5/c1-13-14(2)19-15(3)20-16(13)18-11-17(5-6-17)12-22-9-7-21(4)8-10-22/h5-12H2,1-4H3,(H,18,19,20)
• InChIKey: LLGCAYQALDHRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2697737
• LogD (pH = 7.4): 0.7356416
• Log P: 1.8853737
• 摩尔折射率: 93.3784 cm^3
• 极化性: 34.981403 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.9
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5