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

• ChemBase编号: 629475
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: N1(c2c3c(ncn2)CCNCC3)CC(C1)N1CCOCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C15H23N5O/c1-3-16-4-2-14-13(1)15(18-11-17-14)20-9-12(10-20)19-5-7-21-8-6-19/h11-12,16H,1-10H2
• InChIKey: KBTVTQRJNXQSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-yl)morpholine
• 别名: 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): -3.1837656
• LogD (pH = 7.4): -1.727351
• Log P: 0.357345
• 摩尔折射率: 82.994 cm^3
• 极化性: 31.338947 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: 0.54
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 2