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

• ChemBase编号: 823366
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(N2CC3N(CC2)CCC3)c2c(ncn1)CCN(c1nccnc1)CC2
• Canonical SMILES: C1CN2C(C1)CN(CC2)c1ncnc2c1CCN(CC2)c1cnccn1
• InChI: InChI=1S/C19H25N7/c1-2-15-13-26(11-10-24(15)7-1)19-16-3-8-25(18-12-20-5-6-21-18)9-4-17(16)22-14-23-19/h5-6,12,14-15H,1-4,7-11,13H2
• InChIKey: YRZVHVXLXIVJBH-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-7-yl)pyrazine
• IUPAC传统名: 2-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)pyrazine
• 别名: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-7-pyrazin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7859536
• LogD (pH = 7.4): -0.021573361
• Log P: 1.4149238
• 摩尔折射率: 103.2534 cm^3
• 极化性: 38.059746 Å^3
• 极化表面积: 61.28 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: 0
• Log P: 1.22
• LOG S: -1.8
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2