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

• ChemBase编号: 508117
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)c1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C18H22N6O/c25-16-5-11-24(12-10-21-16)18-14-3-8-20-9-4-15(14)22-17(23-18)13-1-6-19-7-2-13/h1-2,6-7,20H,3-5,8-12H2,(H,21,25)
• InChIKey: AQKVFMCPBZPELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepan-5-one
• 别名: 1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.150097
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4101412
• LogD (pH = 7.4): -1.2230643
• Log P: 0.883986
• 摩尔折射率: 106.9873 cm^3
• 极化性: 36.74688 Å^3
• 极化表面积: 83.04 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: 2
• Log P: -1.7
• LOG S: -1.53
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 2