5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 357221
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(nc2c(c1NCc1oc(C(=O)NC)cc1)CCCC2)N(C)C
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H23N5O2/c1-18-16(23)14-9-8-11(24-14)10-19-15-12-6-4-5-7-13(12)20-17(21-15)22(2)3/h8-9H,4-7,10H2,1-3H3,(H,18,23)(H,19,20,21)
• InChIKey: UVBZDPCVVSRBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.8064995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45104575
• LogD (pH = 7.4): 1.7677993
• Log P: 2.0090084
• 摩尔折射率: 95.5187 cm^3
• 极化性: 33.99408 Å^3
• 极化表面积: 83.29 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: 2
• Log P: 2.32
• LOG S: -3.58
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5