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

• ChemBase编号: 338829
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1nc2c(c(n1)C)CCCC2)N
• Canonical SMILES: Cc1nc(CCNC(=O)C(c2c(C)n[nH]c2C)N)nc2c1CCCC2
• InChI: InChI=1S/C18H26N6O/c1-10-13-6-4-5-7-14(13)22-15(21-10)8-9-20-18(25)17(19)16-11(2)23-24-12(16)3/h17H,4-9,19H2,1-3H3,(H,20,25)(H,23,24)
• InChIKey: ZFEIDSUKGRSARM-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-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.650039
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0022304
• LogD (pH = 7.4): 0.5757426
• Log P: 0.86884636
• 摩尔折射率: 97.6457 cm^3
• 极化性: 36.815166 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.71
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5