5-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 773962
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1nc2c(c(n1)C)CCCC2)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1nc(C)c2c(n1)CCCC2)C(=O)O
• InChI: InChI=1S/C21H27N5O2/c1-3-10-26-18-9-8-14(11-16(18)20(25-26)21(27)28)22-12-19-23-13(2)15-6-4-5-7-17(15)24-19/h3,14,22H,1,4-12H2,2H3,(H,27,28)
• InChIKey: YABLZNLNUWDIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.052931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.15526275
• LogD (pH = 7.4): -0.022104548
• Log P: 0.15464485
• 摩尔折射率: 119.0611 cm^3
• 极化性: 40.66645 Å^3
• 极化表面积: 92.93 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: 6
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6