N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 845642
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(C(=O)N(Cc2[nH]c(=O)c3c(n2)cccc3)C)sc(nc1)CN1CCCC1
• Canonical SMILES: CN(C(=O)c1cnc(s1)CN1CCCC1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H21N5O2S/c1-23(11-16-21-14-7-3-2-6-13(14)18(25)22-16)19(26)15-10-20-17(27-15)12-24-8-4-5-9-24/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3,(H,21,22,25)
• InChIKey: CFQZEUPJVMVEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.649001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.095006675
• LogD (pH = 7.4): 0.9024701
• Log P: 0.95760065
• 摩尔折射率: 106.1638 cm^3
• 极化性: 38.936275 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.53
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5