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

• ChemBase编号: 316730
• 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)CCNCC2)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H28N6/c1-15-4-3-7-22-19(15)14-25-10-12-26(13-11-25)20-17-5-8-21-9-6-18(17)23-16(2)24-20/h3-4,7,21H,5-6,8-14H2,1-2H3
• InChIKey: XVINNFBFGISQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 2-methyl-4-{4-[(3-methylpyridin-2-yl)methyl]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: 1
• LogD (pH = 5.5): -2.103705
• LogD (pH = 7.4): 0.09269593
• Log P: 2.2676382
• 摩尔折射率: 105.8484 cm^3
• 极化性: 39.911804 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: 0.2
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3