2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 760859
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1nc2c(c(n1)C)CCCC2)N
• Canonical SMILES: Cc1nc(CNC(=O)C(c2c(C)n[nH]c2C)N)nc2c1CCCC2
• InChI: InChI=1S/C17H24N6O/c1-9-12-6-4-5-7-13(12)21-14(20-9)8-19-17(24)16(18)15-10(2)22-23-11(15)3/h16H,4-8,18H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: UFGGVTQHPZBSPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.59505
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1924155
• LogD (pH = 7.4): 0.3851565
• Log P: 0.678066
• 摩尔折射率: 92.9463 cm^3
• 极化性: 34.976315 Å^3
• 极化表面积: 109.58 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: 5
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.8
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4