2-methyl-5-[4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrazine

• ChemBase编号: 735644
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1ncc(nc1)C)CC2)N1CC=CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCc2c(CC1)ncnc2N1CCC=CC1
• InChI: InChI=1S/C19H22N6O/c1-14-11-21-17(12-20-14)19(26)25-9-5-15-16(6-10-25)22-13-23-18(15)24-7-3-2-4-8-24/h2-3,11-13H,4-10H2,1H3
• InChIKey: QGONJAFSOAPPIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrazine
• IUPAC传统名: 2-[4-(3,6-dihydro-2H-pyridin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-5-methylpyrazine
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-7-[(5-methylpyrazin-2-yl)carbonyl]-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): 0.8175939
• LogD (pH = 7.4): 0.8587517
• Log P: 0.8593031
• 摩尔折射率: 101.4459 cm^3
• 极化性: 36.965946 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.1
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2