[1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 422787
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)C(c2nccn2C)O)c2c(n1)CCCC2
• InChI: InChI=1S/C18H26N6O/c1-23-11-8-20-17(23)15(25)12-6-9-24(10-7-12)16-13-4-2-3-5-14(13)21-18(19)22-16/h8,11-12,15,25H,2-7,9-10H2,1H3,(H2,19,21,22)
• InChIKey: DACFBIQJGPDFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: [1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: [1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328649
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22891219
• LogD (pH = 7.4): 1.4457996
• Log P: 1.8217293
• 摩尔折射率: 99.2479 cm^3
• 极化性: 36.417572 Å^3
• 极化表面积: 93.09 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: 1.56
• LOG S: -3.9
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 3