N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 320659
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c12n(cc(n1)CNc1c3c(ncn1)CCNCC3)cccc2C
• Canonical SMILES: Cc1cccn2c1nc(c2)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H20N6/c1-12-3-2-8-23-10-13(22-17(12)23)9-19-16-14-4-6-18-7-5-15(14)20-11-21-16/h2-3,8,10-11,18H,4-7,9H2,1H3,(H,19,20,21)
• InChIKey: LFHFJFFDFYLNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.083855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.748317
• LogD (pH = 7.4): -0.96749026
• Log P: 1.139363
• 摩尔折射率: 92.9744 cm^3
• 极化性: 33.835068 Å^3
• 极化表面积: 67.14 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: 2
• Log P: 1.25
• LOG S: -1.51
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 3