1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 672192
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C20H28N6/c1-15-14-21-7-4-19(15)25-10-12-26(13-11-25)20-17-5-8-24(3)9-6-18(17)22-16(2)23-20/h4,7,14H,5-6,8-13H2,1-3H3
• InChIKey: HBZMHKFWWUIIRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8505663
• LogD (pH = 7.4): 1.0469838
• Log P: 2.786907
• 摩尔折射率: 107.5512 cm^3
• 极化性: 39.520844 Å^3
• 极化表面积: 48.39 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: 0
• Log P: 2.29
• LOG S: -2.72
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 2