5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 465652
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(ncc(CN(Cc2nccnc2)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(Cc1cnccn1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C16H22N6O/c1-22(12-14-9-17-4-5-18-14)11-13-7-19-16(20-8-13)21-10-15-3-2-6-23-15/h4-5,7-9,15H,2-3,6,10-12H2,1H3,(H,19,20,21)
• InChIKey: PPISEVUGSBTKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629157
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.61482537
• LogD (pH = 7.4): -0.081695445
• Log P: -0.068114445
• 摩尔折射率: 89.4361 cm^3
• 极化性: 33.702477 Å^3
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.64
• LOG S: -1.25
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 7