ethyl 4-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 736230
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc2c(C(NC3CCN(C(=O)OCC)CC3)CCC2)cn1)N(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-25-18(24)23-10-8-13(9-11-23)20-15-6-5-7-16-14(15)12-19-17(21-16)22(2)3/h12-13,15,20H,4-11H2,1-3H3
• InChIKey: OGEXOJQXDXJUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6677027
• LogD (pH = 7.4): -0.48826486
• Log P: 1.4874226
• 摩尔折射率: 98.1974 cm^3
• 极化性: 37.36123 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.77
• LOG S: -4.41
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2