2-[2-(pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-amine

• ChemBase编号: 426880
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(nc(nc2c1CCN(CC2)CCN)c1ccncc1)N1CC=CCC1
• Canonical SMILES: NCCN1CCc2c(CC1)c(nc(n2)c1ccncc1)N1CCC=CC1
• InChI: InChI=1S/C20H26N6/c21-8-15-25-13-6-17-18(7-14-25)23-19(16-4-9-22-10-5-16)24-20(17)26-11-2-1-3-12-26/h1-2,4-5,9-10H,3,6-8,11-15,21H2
• InChIKey: ATZJZEBUTNZCAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-amine
• IUPAC传统名: 2-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-(pyridin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanamine
• 别名: 2-[4-(3,6-dihydropyridin-1(2H)-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8456485
• LogD (pH = 7.4): 0.12768443
• Log P: 2.1506581
• 摩尔折射率: 117.8025 cm^3
• 极化性: 40.5231 Å^3
• 极化表面积: 71.17 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.82
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4