N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 424473
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCc1n[nH]c2c1CCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H26N6O/c27-19(21-12-17-13-7-5-9-16(13)24-25-17)18-14-6-1-2-8-15(14)22-20(23-18)26-10-3-4-11-26/h1-12H2,(H,21,27)(H,24,25)
• InChIKey: WHNBVROBRFQWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: 2-(1-pyrrolidinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.212425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9103386
• LogD (pH = 7.4): 2.9106045
• Log P: 2.9106078
• 摩尔折射率: 105.9899 cm^3
• 极化性: 38.54083 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -6.1
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4