5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 472419
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(onc(c1)C)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C16H23N5O2/c1-12-6-15(23-20-12)11-21(2)10-13-7-17-16(18-8-13)19-9-14-4-3-5-22-14/h6-8,14H,3-5,9-11H2,1-2H3,(H,17,18,19)
• InChIKey: SRFVOOUEDSALBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-({methyl[(3-methylisoxazol-5-yl)methyl]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): -0.5527544
• LogD (pH = 7.4): 0.61720616
• Log P: 0.70167524
• 摩尔折射率: 90.1831 cm^3
• 极化性: 33.257042 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: 0.18
• LOG S: -0.66
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 7