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

• ChemBase编号: 702678
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(c2c(nc1c1occc1)CCN(CC(=O)O)CC2)N1CCOCC1
• Canonical SMILES: OC(=O)CN1CCc2c(CC1)nc(nc2N1CCOCC1)c1ccco1
• InChI: InChI=1S/C18H22N4O4/c23-16(24)12-21-5-3-13-14(4-6-21)19-17(15-2-1-9-26-15)20-18(13)22-7-10-25-11-8-22/h1-2,9H,3-8,10-12H2,(H,23,24)
• InChIKey: DVGWOLBBKLCSNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3836122
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0997827
• LogD (pH = 7.4): -1.102241
• Log P: -1.0997007
• 摩尔折射率: 106.455 cm^3
• 极化性: 36.411163 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.44
• LOG S: -4.26
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4