4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 682177
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C19H26N6O/c1-2-24-12-9-21-17(24)13-7-10-25(11-8-13)18(26)16-14-5-3-4-6-15(14)22-19(20)23-16/h9,12-13H,2-8,10-11H2,1H3,(H2,20,22,23)
• InChIKey: OFEPYWWDSWYQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5,6,7,8-tetrahydro-2-quinazolinamine

理论计算性质

JChem

• Acid pKa: 16.915167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0815369
• LogD (pH = 7.4): 1.733584
• Log P: 1.7643894
• 摩尔折射率: 101.7639 cm^3
• 极化性: 37.508842 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3