3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 669465
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNC(=O)c2[nH]nc(c2)c2cccn2C)nc2c1CCCC2
• InChI: InChI=1S/C19H22N6O/c1-12-13-6-3-4-7-14(13)22-18(21-12)11-20-19(26)16-10-15(23-24-16)17-8-5-9-25(17)2/h5,8-10H,3-4,6-7,11H2,1-2H3,(H,20,26)(H,23,24)
• InChIKey: NMNMMKDXTZAGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.369635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1139896
• LogD (pH = 7.4): 2.1096904
• Log P: 2.114194
• 摩尔折射率: 100.3327 cm^3
• 极化性: 38.27655 Å^3
• 极化表面积: 88.49 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: 1.5
• LOG S: -3.04
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4