N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 333657
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCCSc1n(ccn1)C)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C19H26N6OS/c1-24-12-8-21-19(24)27-13-9-20-17(26)16-14-6-2-3-7-15(14)22-18(23-16)25-10-4-5-11-25/h8,12H,2-7,9-11,13H2,1H3,(H,20,26)
• InChIKey: NQOFRQRCYRBHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.422017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8106074
• LogD (pH = 7.4): 2.98552
• Log P: 2.9884083
• 摩尔折射率: 109.6753 cm^3
• 极化性: 40.57982 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.65
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6