3-[1-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]adamantan-1-ol

• ChemBase编号: 680898
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc(nc2c1CCNC2)C)NC(C12CC3(CC(C2)CC(C1)C3)O)C
• Canonical SMILES: Cc1nc(NC(C23CC4CC(C2)CC(C3)(C4)O)C)c2c(n1)CNCC2
• InChI: InChI=1S/C20H30N4O/c1-12(19-6-14-5-15(7-19)9-20(25,8-14)11-19)22-18-16-3-4-21-10-17(16)23-13(2)24-18/h12,14-15,21,25H,3-11H2,1-2H3,(H,22,23,24)
• InChIKey: MVBLJZKPCNKUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]adamantan-1-ol
• IUPAC传统名: 3-[1-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]adamantan-1-ol
• 别名: 3-{1-[(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl}adamantan-1-ol

理论计算性质

JChem

• Acid pKa: 14.744026
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.46915263
• LogD (pH = 7.4): 1.2681714
• Log P: 1.8711087
• 摩尔折射率: 100.1748 cm^3
• 极化性: 38.21218 Å^3
• 极化表面积: 70.07 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: 3
• Log P: 1.82
• LOG S: -2.24
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 3