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

• ChemBase编号: 747394
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C19H26N6/c1-24-11-12-25(13-17(24)14-5-3-2-4-6-14)18-15-7-9-21-10-8-16(15)22-19(20)23-18/h2-6,17,21H,7-13H2,1H3,(H2,20,22,23)
• InChIKey: WQROPPHZBMEZPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.573671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5263112
• LogD (pH = 7.4): -0.45427036
• Log P: 2.1501787
• 摩尔折射率: 103.1785 cm^3
• 极化性: 38.42083 Å^3
• 极化表面积: 70.31 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: 2
• Log P: 1.34
• LOG S: -1.8
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 2