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

• ChemBase编号: 776062
• 分子式: C14H17ClN6O
• 平均质量: 320.77738
• 单一同位素质量: 320.11523687
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNC(=O)c2n[nH]c(c2Cl)N)nc2c1CCCC2
• InChI: InChI=1S/C14H17ClN6O/c1-7-8-4-2-3-5-9(8)19-10(18-7)6-17-14(22)12-11(15)13(16)21-20-12/h2-6H2,1H3,(H,17,22)(H3,16,20,21)
• InChIKey: JVRASXMDZPNCQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.379958
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2047459
• LogD (pH = 7.4): 1.2005525
• Log P: 1.2049477
• 摩尔折射率: 84.5445 cm^3
• 极化性: 31.017052 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.44
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 3