N,N-dimethyl-1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 774642
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(N2CC(CC2)N(C)C)CC1
• Canonical SMILES: CN(C1CCN(C1)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C22H33N5/c1-15-12-20-17(3)23-22(24-21(20)13-16(15)2)26-9-6-18(7-10-26)27-11-8-19(14-27)25(4)5/h12-13,18-19H,6-11,14H2,1-5H3
• InChIKey: UNIKEBFRGBALSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-[1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.56219614
• LogD (pH = 7.4): 0.94647384
• Log P: 3.3637578
• 摩尔折射率: 113.8858 cm^3
• 极化性: 44.378284 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 3.64
• LOG S: -3.66
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2