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

• ChemBase编号: 503924
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(N2CC(N(CC2)C)C)c2c(ncn1)CCN(Cc1cnccc1)CC2
• Canonical SMILES: CN1CCN(CC1C)c1ncnc2c1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C20H28N6/c1-16-13-26(11-10-24(16)2)20-18-5-8-25(9-6-19(18)22-15-23-20)14-17-4-3-7-21-12-17/h3-4,7,12,15-16H,5-6,8-11,13-14H2,1-2H3
• InChIKey: ZQZUHERJYOEWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-4-[7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazine
• IUPAC传统名: 1,2-dimethyl-4-[7-(pyridin-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazine
• 别名: 4-(3,4-dimethylpiperazin-1-yl)-7-(pyridin-3-ylmethyl)-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): -2.9122715
• LogD (pH = 7.4): 0.52882445
• Log P: 1.822502
• 摩尔折射率: 106.4185 cm^3
• 极化性: 40.065903 Å^3
• 极化表面积: 48.39 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: 0
• Log P: 0.96
• LOG S: -0.28
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3