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

• ChemBase编号: 348299
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C19H26N6/c1-24-10-3-11-25(13-12-24)19-16-5-8-20-9-6-17(16)22-18(23-19)15-4-2-7-21-14-15/h2,4,7,14,20H,3,5-6,8-13H2,1H3
• InChIKey: XHGAYSCBGUTLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepane
• 别名: 4-(4-methyl-1,4-diazepan-1-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): -4.4052362
• LogD (pH = 7.4): -1.4351255
• Log P: 1.799275
• 摩尔折射率: 112.3689 cm^3
• 极化性: 38.918217 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: 0.72
• LOG S: -1.27
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 2