N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 425165
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C19H23N7/c1-2-26-12-11-22-17(26)13-23-19-15-5-9-21-10-6-16(15)24-18(25-19)14-3-7-20-8-4-14/h3-4,7-8,11-12,21H,2,5-6,9-10,13H2,1H3,(H,23,24,25)
• InChIKey: FNORTSAZQUFHCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.284702
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2801483
• LogD (pH = 7.4): -0.5535397
• Log P: 1.5747577
• 摩尔折射率: 113.7583 cm^3
• 极化性: 38.91008 Å^3
• 极化表面积: 80.55 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: 2
• Log P: 0.92
• LOG S: -1.52
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5