5-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 676339
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(noc2c1CCCC2)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H27N5O2/c1-24(13-17-16-6-2-3-7-18(16)26-23-17)12-14-9-20-19(21-10-14)22-11-15-5-4-8-25-15/h9-10,15H,2-8,11-13H2,1H3,(H,20,21,22)
• InChIKey: JLRSPGCTDHKRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2321036
• LogD (pH = 7.4): 1.9257185
• Log P: 1.9481237
• 摩尔折射率: 102.7056 cm^3
• 极化性: 37.969654 Å^3
• 极化表面积: 76.31 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: 1.4
• LOG S: -1.99
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 7