(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol

• ChemBase编号: 570365
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(ncc(CN2C(COCC2)CO)cn1)N(C)C
• Canonical SMILES: OCC1COCCN1Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C12H20N4O2/c1-15(2)12-13-5-10(6-14-12)7-16-3-4-18-9-11(16)8-17/h5-6,11,17H,3-4,7-9H2,1-2H3
• InChIKey: RVOCLNAWOZPWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol
• IUPAC传统名: (4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol
• 别名: (4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol

理论计算性质

JChem

• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.038291
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5110866
• LogD (pH = 7.4): -0.080372214
• Log P: -0.07087329
• 摩尔折射率: 70.6766 cm^3
• 极化性: 26.537256 Å^3

Provided by Chembridge

• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -0.14