1-(6-cyclopropylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 428662
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(c2cc(C3CC3)ncn2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C14H22N4O/c1-17(2)8-14(19)5-6-18(9-14)13-7-12(11-3-4-11)15-10-16-13/h7,10-11,19H,3-6,8-9H2,1-2H3
• InChIKey: CORKWKOQYDXOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyclopropylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-(6-cyclopropylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-(6-cyclopropylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.985762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6871421
• LogD (pH = 7.4): -0.83628654
• Log P: 0.86391634
• 摩尔折射率: 76.2227 cm^3
• 极化性: 28.700788 Å^3
• 极化表面积: 52.49 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: -0.04
• LOG S: -0.49
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4