3-(4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine

• ChemBase编号: 622864
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(nc(nc2c1CCNCC2)c1cnccc1)N1CC2N(CC1)CCC2
• Canonical SMILES: c1ccc(cn1)c1nc2CCNCCc2c(n1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H26N6/c1-3-15(13-22-7-1)19-23-18-6-9-21-8-5-17(18)20(24-19)26-12-11-25-10-2-4-16(25)14-26/h1,3,7,13,16,21H,2,4-6,8-12,14H2
• InChIKey: QTQJIWIPNFQAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(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: 3-(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-3-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): -4.4124165
• LogD (pH = 7.4): -1.5764909
• Log P: 2.1620035
• 摩尔折射率: 114.7147 cm^3
• 极化性: 40.028866 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