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

• ChemBase编号: 454370
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(nc2c(c1NCCc1nc[nH]c1)CCNCC2)c1ccncc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCc1c[nH]cn1)c1ccncc1
• InChI: InChI=1S/C18H21N7/c1-6-19-7-2-13(1)17-24-16-5-9-20-8-4-15(16)18(25-17)22-10-3-14-11-21-12-23-14/h1-2,6-7,11-12,20H,3-5,8-10H2,(H,21,23)(H,22,24,25)
• InChIKey: GHYZWMJJTDMKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-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: 14.448664
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1051478
• LogD (pH = 7.4): -1.0445167
• Log P: 1.1430286
• 摩尔折射率: 108.9632 cm^3
• 极化性: 37.07408 Å^3
• 极化表面积: 91.41 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: -0.27
• LOG S: -1.72
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5