2-[4-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)quinazolin-2-yl]ethan-1-amine

• ChemBase编号: 621108
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(N2C(c3ccc(CN(C)C)cc3)CCC2)nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(N2CCCC2c2ccc(cc2)CN(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C23H29N5/c1-27(2)16-17-9-11-18(12-10-17)21-8-5-15-28(21)23-19-6-3-4-7-20(19)25-22(26-23)13-14-24/h3-4,6-7,9-12,21H,5,8,13-16,24H2,1-2H3
• InChIKey: BBNHHBGRNPBIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)quinazolin-2-yl]ethan-1-amine
• IUPAC传统名: 2-[4-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)quinazolin-2-yl]ethanamine
• 别名: (4-{1-[2-(2-aminoethyl)quinazolin-4-yl]pyrrolidin-2-yl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2136343
• LogD (pH = 7.4): 0.6194878
• Log P: 4.146378
• 摩尔折射率: 116.5926 cm^3
• 极化性: 45.676403 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.92
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 6