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

• ChemBase编号: 649220
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(N2CC3N(CC2)CCC3)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H29N5O/c1-2-24-13-17-20-16-6-8-19-7-5-15(16)18(21-17)23-11-10-22-9-3-4-14(22)12-23/h14,19H,2-13H2,1H3
• InChIKey: CFFOFVKPDHZWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• IUPAC传统名: 2-(ethoxymethyl)-4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• 别名: 2-(ethoxymethyl)-4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-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): -4.7342043
• LogD (pH = 7.4): -1.8054276
• Log P: 1.6726452
• 摩尔折射率: 97.2869 cm^3
• 极化性: 36.855053 Å^3
• 极化表面积: 53.52 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: 0.92
• LOG S: -1.4
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4