3-(2,5-dimethoxyphenyl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine

• ChemBase编号: 854202
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CC(c3c(ccc(c3)OC)OC)CC2)c2c(ncn1)CCNCC2
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1ncnc2c1CCNCC2)OC
• InChI: InChI=1S/C20H26N4O2/c1-25-15-3-4-19(26-2)17(11-15)14-7-10-24(12-14)20-16-5-8-21-9-6-18(16)22-13-23-20/h3-4,11,13-14,21H,5-10,12H2,1-2H3
• InChIKey: SOJGDOFDAXADLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine
• 别名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-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): -0.92303616
• LogD (pH = 7.4): 0.17992283
• Log P: 2.2581906
• 摩尔折射率: 103.2332 cm^3
• 极化性: 38.869896 Å^3
• 极化表面积: 59.51 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: 1.64
• LOG S: -2.18
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4