2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 716563
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(c1nc2CCNCCc2c(=O)[nH]1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C17H26N6O/c1-17(2,3)14-9-11(21-22-14)10-23(4)16-19-13-6-8-18-7-5-12(13)15(24)20-16/h9,18H,5-8,10H2,1-4H3,(H,21,22)(H,19,20,24)
• InChIKey: YFUVKDHSNOODDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.79276
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1046507
• LogD (pH = 7.4): -0.9883769
• Log P: 0.18030632
• 摩尔折射率: 95.975 cm^3
• 极化性: 35.740223 Å^3
• 极化表面积: 85.41 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: 3
• Log P: 0.86
• LOG S: -2.34
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4