4-[2-methyl-7-(pyrazine-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine

• ChemBase编号: 714846
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1nccnc1)CC2)N1CCOCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCOCC1)C(=O)c1cnccn1
• InChI: InChI=1S/C18H22N6O2/c1-13-21-15-3-7-24(18(25)16-12-19-4-5-20-16)6-2-14(15)17(22-13)23-8-10-26-11-9-23/h4-5,12H,2-3,6-11H2,1H3
• InChIKey: RTADRPJPSSIBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-7-(pyrazine-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• IUPAC传统名: 4-[2-methyl-7-(pyrazine-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• 别名: 2-methyl-4-morpholin-4-yl-7-(pyrazin-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.039175987
• LogD (pH = 7.4): 0.36080354
• Log P: 0.36695483
• 摩尔折射率: 97.4487 cm^3
• 极化性: 36.094193 Å^3
• 极化表面积: 84.34 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: 6
• 质子供体: 0
• Log P: -1.06
• LOG S: -2.19
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 2