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

• ChemBase编号: 730460
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(c2nccc(c2)C)CC1
• Canonical SMILES: Cc1ccnc(c1)N1CCN(CC1)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H25N7/c1-13-2-7-21-16(12-13)24-8-10-25(11-9-24)17-14-3-5-20-6-4-15(14)22-18(19)23-17/h2,7,12,20H,3-6,8-11H2,1H3,(H2,19,22,23)
• InChIKey: OIPGQRBHLDYAAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.574472
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7615657
• LogD (pH = 7.4): -0.23005407
• Log P: 2.1472652
• 摩尔折射率: 102.592 cm^3
• 极化性: 37.058037 Å^3
• 极化表面积: 83.2 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: 0.84
• LOG S: -1.39
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 2