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

• ChemBase编号: 789789
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(nc2c(C(NC34CC5CC(C4)CC(C3)C5)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H36N4O/c29-15-16-4-6-28(7-5-16)23-25-14-20-21(26-23)2-1-3-22(20)27-24-11-17-8-18(12-24)10-19(9-17)13-24/h14,16-19,22,27,29H,1-13,15H2
• InChIKey: YLSZHDVZNZEQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[(adamantan-1-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol
• IUPAC传统名: {1-[5-(adamantan-1-ylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl}methanol
• 别名: {1-[5-(1-adamantylamino)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08719412
• LogD (pH = 7.4): 0.6738476
• Log P: 3.1276898
• 摩尔折射率: 116.262 cm^3
• 极化性: 44.92932 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 3.32
• LOG S: -4.93
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4