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

• ChemBase编号: 507126
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCc1occc1)CC2)N1CC=CCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2N1CCC=CC1)CCc1ccco1
• InChI: InChI=1S/C20H24N4O2/c25-19(7-6-16-5-4-14-26-16)23-12-8-17-18(9-13-23)21-15-22-20(17)24-10-2-1-3-11-24/h1-2,4-5,14-15H,3,6-13H2
• InChIKey: WYVOAPRQVQAUOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0647924
• LogD (pH = 7.4): 2.1059494
• Log P: 2.1065006
• 摩尔折射率: 102.7375 cm^3
• 极化性: 37.74223 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.64
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4