N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 347262
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCC1(CCNC1)O)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCC1(O)CNCC1
• InChI: InChI=1S/C15H18N4O3/c1-19-9-18-12-6-10(2-3-11(12)14(19)21)13(20)17-8-15(22)4-5-16-7-15/h2-3,6,9,16,22H,4-5,7-8H2,1H3,(H,17,20)
• InChIKey: FSODTUIEKUEJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-3-methyl-4-oxo-3,4-dihydro-7-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.658855
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3934793
• LogD (pH = 7.4): -3.9861784
• Log P: -1.1598006
• 摩尔折射率: 83.2441 cm^3
• 极化性: 30.334982 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.68
• LOG S: -1.28
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3