1-[2-(furan-2-yl)-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-hydroxyethan-1-one

• ChemBase编号: 788381
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(c2c(nc1c1occc1)CCN(C(=O)CO)CC2)N1CCOCC1
• Canonical SMILES: OCC(=O)N1CCc2c(CC1)nc(nc2N1CCOCC1)c1ccco1
• InChI: InChI=1S/C18H22N4O4/c23-12-16(24)21-5-3-13-14(4-6-21)19-17(15-2-1-9-26-15)20-18(13)22-7-10-25-11-8-22/h1-2,9,23H,3-8,10-12H2
• InChIKey: GFENZWMBWWDTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[2-(furan-2-yl)-4-(morpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone
• 别名: 2-[2-(2-furyl)-4-morpholin-4-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632642
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81343573
• LogD (pH = 7.4): 0.8142228
• Log P: 0.8142331
• 摩尔折射率: 106.3438 cm^3
• 极化性: 36.358402 Å^3
• 极化表面积: 91.93 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: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.57
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 3