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

• ChemBase编号: 513085
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c1(c2c(nc(n1)C)CCN(c1ncccn1)CC2)N1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)c1nc(C)nc2c1CCN(CC2)c1ncccn1
• InChI: InChI=1S/C19H27N7/c1-14-13-26(12-11-24(14)3)18-16-5-9-25(19-20-7-4-8-21-19)10-6-17(16)22-15(2)23-18/h4,7-8,14H,5-6,9-13H2,1-3H3
• InChIKey: WGCADJAYLQUWDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.033788245
• LogD (pH = 7.4): 2.163506
• Log P: 2.5847929
• 摩尔折射率: 105.696 cm^3
• 极化性: 38.712532 Å^3
• 极化表面积: 61.28 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: 0
• Log P: 2.07
• LOG S: -2.54
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2