3-methyl-1-[3-(pyridin-3-yl)azetidin-1-yl]-2-[(quinazolin-4-yl)amino]butan-1-one

• ChemBase编号: 716531
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)C(Nc2c3c(ncn2)cccc3)C(C)C)CC(C1)c1cnccc1
• Canonical SMILES: CC(C(C(=O)N1CC(C1)c1cccnc1)Nc1ncnc2c1cccc2)C
• InChI: InChI=1S/C21H23N5O/c1-14(2)19(25-20-17-7-3-4-8-18(17)23-13-24-20)21(27)26-11-16(12-26)15-6-5-9-22-10-15/h3-10,13-14,16,19H,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: OVNROLUJMDLYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(pyridin-3-yl)azetidin-1-yl]-2-[(quinazolin-4-yl)amino]butan-1-one
• IUPAC传统名: 3-methyl-1-[3-(pyridin-3-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)butan-1-one
• 别名: N-(2-methyl-1-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}propyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 15.015819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.194206
• LogD (pH = 7.4): 2.3486488
• Log P: 2.3508403
• 摩尔折射率: 105.7484 cm^3
• 极化性: 41.100975 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.45
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5