3-[methyl(2-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}pyrimidin-4-yl)amino]propane-1,2-diol

• ChemBase编号: 627812
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(N(Cc2cc(no2)c2ccccc2)C)nccc1N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ccnc(n1)N(Cc1onc(c1)c1ccccc1)C)C)O
• InChI: InChI=1S/C19H23N5O3/c1-23(11-15(26)13-25)18-8-9-20-19(21-18)24(2)12-16-10-17(22-27-16)14-6-4-3-5-7-14/h3-10,15,25-26H,11-13H2,1-2H3
• InChIKey: JZVRUFCGCLLKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(2-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}pyrimidin-4-yl)amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl(2-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}pyrimidin-4-yl)amino]propane-1,2-diol
• 别名: 3-[methyl(2-{methyl[(3-phenyl-5-isoxazolyl)methyl]amino}-4-pyrimidinyl)amino]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.98491
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1130085
• LogD (pH = 7.4): 2.1474588
• Log P: 2.260725
• 摩尔折射率: 104.7901 cm^3
• 极化性: 39.629555 Å^3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 8