1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 471667
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C19H25N5O/c1-13-6-7-16(21-12-13)19(25)8-10-24(11-9-19)17-14-4-2-3-5-15(14)22-18(20)23-17/h6-7,12,25H,2-5,8-11H2,1H3,(H2,20,22,23)
• InChIKey: IACDFTUIICMDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.397699
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7707044
• LogD (pH = 7.4): 2.2076502
• Log P: 2.5761678
• 摩尔折射率: 99.908 cm^3
• 极化性: 36.85188 Å^3

Provided by Chembridge

• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -4.13