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

• ChemBase编号: 538322
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1n(ccc1)C)CC2)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ncnc2c1CCN(CC2)C(=O)c1cccn1C
• InChI: InChI=1S/C20H27N5O/c1-15-5-3-10-25(13-15)19-16-7-11-24(12-8-17(16)21-14-22-19)20(26)18-6-4-9-23(18)2/h4,6,9,14-15H,3,5,7-8,10-13H2,1-2H3
• InChIKey: FJPYBEJIAKMBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[7-(1-methyl-1H-pyrrole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine
• IUPAC传统名: 3-methyl-1-[7-(1-methylpyrrole-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine
• 别名: 4-(3-methylpiperidin-1-yl)-7-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5270643
• LogD (pH = 7.4): 2.57138
• Log P: 2.5719757
• 摩尔折射率: 104.5822 cm^3
• 极化性: 38.52996 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.59
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2