N-(pyridin-4-ylmethyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 376855
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(NCc2ccncc2)CC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCC(CC1)NCc1ccncc1
• InChI: InChI=1S/C22H27N5/c1-15-12-20-17(3)25-22(26-21(20)13-16(15)2)27-10-6-19(7-11-27)24-14-18-4-8-23-9-5-18/h4-5,8-9,12-13,19,24H,6-7,10-11,14H2,1-3H3
• InChIKey: IYUWONFWOVJNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-4-ylmethyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-(pyridin-4-ylmethyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• 别名: N-(4-pyridinylmethyl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15721026
• LogD (pH = 7.4): 1.5233747
• Log P: 3.5206642
• 摩尔折射率: 110.4611 cm^3
• 极化性: 43.06329 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.31
• LOG S: -5.37
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4