1-methyl-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2-phenylpiperazine

• ChemBase编号: 430075
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(N2CC(N(CC2)C)c2ccccc2)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: CN1CCN(CC1c1ccccc1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C20H27N5/c1-15-22-18-9-11-21-10-8-17(18)20(23-15)25-13-12-24(2)19(14-25)16-6-4-3-5-7-16/h3-7,19,21H,8-14H2,1-2H3
• InChIKey: PBPNLYPOGKHUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2-phenylpiperazine
• IUPAC传统名: 1-methyl-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2-phenylpiperazine
• 别名: 2-methyl-4-(4-methyl-3-phenylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5324879
• LogD (pH = 7.4): 0.3493747
• Log P: 2.9031985
• 摩尔折射率: 103.1565 cm^3
• 极化性: 39.055588 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.94
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2