4-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]morpholine

• ChemBase编号: 793833
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)N1CCOCC1)CC2)N1CC=CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCc2c(CC1)nc(nc2N1CC=CC1)C
• InChI: InChI=1S/C18H25N5O2/c1-14-19-16-5-9-22(18(24)23-10-12-25-13-11-23)8-4-15(16)17(20-14)21-6-2-3-7-21/h2-3H,4-13H2,1H3
• InChIKey: MKPVWHXGKRIRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]morpholine
• IUPAC传统名: 4-[4-(2,5-dihydropyrrol-1-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]morpholine
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-7-(morpholin-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9715974
• LogD (pH = 7.4): 1.2811314
• Log P: 1.2869426
• 摩尔折射率: 98.2837 cm^3
• 极化性: 36.010387 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.11
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1