1-cyclopropyl-4-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 530470
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(nc2c(c1NCC1CN(C(=O)C1)C1CC1)CCCC2)N(C)C
• Canonical SMILES: O=C1CC(CN1C1CC1)CNc1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C18H27N5O/c1-22(2)18-20-15-6-4-3-5-14(15)17(21-18)19-10-12-9-16(24)23(11-12)13-7-8-13/h12-13H,3-11H2,1-2H3,(H,19,20,21)
• InChIKey: CEPRFGJVSXZPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23984899
• LogD (pH = 7.4): 1.5632303
• Log P: 1.8280305
• 摩尔折射率: 97.0686 cm^3
• 极化性: 35.47208 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.15
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5