2-[2-(furan-2-yl)-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid

• ChemBase编号: 495994
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(c2c(nc1c1occc1)CCN(CC(=O)O)CC2)N1CC=CCC1
• Canonical SMILES: OC(=O)CN1CCc2c(CC1)nc(nc2N1CCC=CC1)c1ccco1
• InChI: InChI=1S/C19H22N4O3/c24-17(25)13-22-10-6-14-15(7-11-22)20-18(16-5-4-12-26-16)21-19(14)23-8-2-1-3-9-23/h1-2,4-5,12H,3,6-11,13H2,(H,24,25)
• InChIKey: GCHPRFSHNGHIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(furan-2-yl)-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid
• IUPAC传统名: [4-(3,6-dihydro-2H-pyridin-1-yl)-2-(furan-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid
• 别名: [4-(3,6-dihydropyridin-1(2H)-yl)-2-(2-furyl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4070988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16418439
• LogD (pH = 7.4): -0.16663653
• Log P: -0.16409771
• 摩尔折射率: 110.4851 cm^3
• 极化性: 37.28144 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.33
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4