[1-(5-{[1-(propan-2-yl)piperidin-4-yl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol

• ChemBase编号: 428151
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c1(nc2c(C(NC3CCN(CC3)C(C)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H37N5O/c1-16(2)26-12-8-18(9-13-26)24-20-4-3-5-21-19(20)14-23-22(25-21)27-10-6-17(15-28)7-11-27/h14,16-18,20,24,28H,3-13,15H2,1-2H3
• InChIKey: LWBBJVHFZOAUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[1-(propan-2-yl)piperidin-4-yl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: (1-{5-[(1-isopropylpiperidin-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol
• 别名: (1-{5-[(1-isopropyl-4-piperidinyl)amino]-5,6,7,8-tetrahydro-2-quinazolinyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467149
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.329223
• LogD (pH = 7.4): -0.9077994
• Log P: 1.8364725
• 摩尔折射率: 115.2637 cm^3
• 极化性: 44.230854 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.4
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4