1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 751515
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1c(N2CC(CC2)(CN(C)C)O)ncc(c1N(C)C)C
• Canonical SMILES: CN(CC1(O)CCN(C1)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C14H25N5O/c1-11-8-15-13(16-12(11)18(4)5)19-7-6-14(20,10-19)9-17(2)3/h8,20H,6-7,9-10H2,1-5H3
• InChIKey: HGRUXFGIJGTLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[4-(dimethylamino)-5-methyl-2-pyrimidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0505729
• LogD (pH = 7.4): -0.5229313
• Log P: 1.2530012
• 摩尔折射率: 83.6478 cm^3
• 极化性: 30.573158 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.43
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4