N-[2-(1H-imidazol-1-yl)ethyl]-7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 832519
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c12c(ncnc1CCN(Cc1cnccc1)CC2)NCCn1cncc1
• Canonical SMILES: c1ccc(cn1)CN1CCc2c(CC1)ncnc2NCCn1cncc1
• InChI: InChI=1S/C19H23N7/c1-2-16(12-20-5-1)13-25-8-3-17-18(4-9-25)23-14-24-19(17)22-7-11-26-10-6-21-15-26/h1-2,5-6,10,12,14-15H,3-4,7-9,11,13H2,(H,22,23,24)
• InChIKey: KNEXMLHEYXLECE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-7-(pyridin-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-7-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.6362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.46309
• LogD (pH = 7.4): -0.1990481
• Log P: 0.8304686
• 摩尔折射率: 103.6553 cm^3
• 极化性: 38.226604 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: 0.11
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6