2-(4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine

• ChemBase编号: 726841
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)N1CC2N(CC1)CCC2
• Canonical SMILES: c1ccc(nc1)c1nc2CCNCCc2c(n1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H26N6/c1-2-8-22-18(5-1)19-23-17-7-10-21-9-6-16(17)20(24-19)26-13-12-25-11-3-4-15(25)14-26/h1-2,5,8,15,21H,3-4,6-7,9-14H2
• InChIKey: PPTNBHHDMWNSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine
• IUPAC传统名: 2-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine
• 别名: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.003496
• LogD (pH = 7.4): -1.1590265
• Log P: 2.5491166
• 摩尔折射率: 114.3427 cm^3
• 极化性: 40.035534 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.63
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 2