1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 529541
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nc(nc2c1CCCC2)N)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)c1nc(N)nc2c1CCCC2)C
• InChI: InChI=1S/C15H25N5O/c1-19(2)9-15(21)7-8-20(10-15)13-11-5-3-4-6-12(11)17-14(16)18-13/h21H,3-10H2,1-2H3,(H2,16,17,18)
• InChIKey: QSWHUPVZHQCGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.9856615
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.790652
• LogD (pH = 7.4): -0.9186362
• Log P: 1.1287801
• 摩尔折射率: 85.9368 cm^3
• 极化性: 31.610092 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.18
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3