1-{2-[4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 621744
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c2c(ncn1)CCN(C(=O)CN1C(=O)CCC1)CC2)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2N1CCOCC1)CN1CCCC1=O
• InChI: InChI=1S/C18H25N5O3/c24-16-2-1-5-23(16)12-17(25)21-6-3-14-15(4-7-21)19-13-20-18(14)22-8-10-26-11-9-22/h13H,1-12H2
• InChIKey: NRVXEHWYPOFGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[4-(morpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.47214
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6354549
• LogD (pH = 7.4): -0.5947486
• Log P: -0.5942036
• 摩尔折射率: 97.4351 cm^3
• 极化性: 36.442673 Å^3
• 极化表面积: 78.87 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: -0.97
• LOG S: -2.3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3