3-(2-{[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 751747
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(nc2c(c1NCCN1C(=O)OCC1)CCNCC2)c1ccncc1
• Canonical SMILES: O=C1OCCN1CCNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C18H22N6O2/c25-18-24(11-12-26-18)10-9-21-17-14-3-7-20-8-4-15(14)22-16(23-17)13-1-5-19-6-2-13/h1-2,5-6,20H,3-4,7-12H2,(H,21,22,23)
• InChIKey: DPXWDWJUCLGMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-{2-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.85594
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2969182
• LogD (pH = 7.4): -1.1118367
• Log P: 1.0008098
• 摩尔折射率: 109.1635 cm^3
• 极化性: 37.451267 Å^3
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.67
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5