4-{1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}morpholine

• ChemBase编号: 617527
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)N1CC(C1)N1CCOCC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1CC(C1)N1CCOCC1)c1ccco1
• InChI: InChI=1S/C19H25N5O2/c1-2-17(26-9-1)18-21-16-4-6-20-5-3-15(16)19(22-18)24-12-14(13-24)23-7-10-25-11-8-23/h1-2,9,14,20H,3-8,10-13H2
• InChIKey: RJJBDLBTTPSONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}morpholine
• 别名: 2-(2-furyl)-4-(3-morpholin-4-ylazetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9679917
• LogD (pH = 7.4): -0.30295014
• Log P: 1.7837017
• 摩尔折射率: 110.796 cm^3
• 极化性: 38.490562 Å^3
• 极化表面积: 66.66 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: -0.45
• LOG S: -0.4
• 极化表面积: 66.66 Å^2
• 可自由旋转的化学键: 3