2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 712758
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=c1[nH]c(CNc2nccc(n2)CCC(F)(F)F)nc2c1cccc2
• InChI: InChI=1S/C16H14F3N5O/c17-16(18,19)7-5-10-6-8-20-15(22-10)21-9-13-23-12-4-2-1-3-11(12)14(25)24-13/h1-4,6,8H,5,7,9H2,(H,20,21,22)(H,23,24,25)
• InChIKey: OUGOETZOUKYNQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-3H-quinazolin-4-one
• 别名: 2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.653092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1402428
• LogD (pH = 7.4): 2.1405349
• Log P: 2.1427054
• 摩尔折射率: 88.2956 cm^3
• 极化性: 30.590128 Å^3
• 极化表面积: 79.27 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: 2
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5