N-[3-(1H-indazol-1-yl)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 513630
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCCCn1ncc2c1cccc2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C23H28N6O/c30-22(24-12-7-15-29-20-11-4-1-8-17(20)16-25-29)21-18-9-2-3-10-19(18)26-23(27-21)28-13-5-6-14-28/h1,4,8,11,16H,2-3,5-7,9-10,12-15H2,(H,24,30)
• InChIKey: YRPJVEGQAYYZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.432712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3369434
• LogD (pH = 7.4): 3.337116
• Log P: 3.3371181
• 摩尔折射率: 129.4849 cm^3
• 极化性: 45.066196 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: 4.78
• LOG S: -7.22
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6