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

• ChemBase编号: 645636
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(nc(nc2c1CCNCC2)C1CCCC1)N1CC(C1)N1CCOCC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1CC(C1)N1CCOCC1)C1CCCC1
• InChI: InChI=1S/C20H31N5O/c1-2-4-15(3-1)19-22-18-6-8-21-7-5-17(18)20(23-19)25-13-16(14-25)24-9-11-26-12-10-24/h15-16,21H,1-14H2
• InChIKey: NXXBKRZLGYYCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-yl)morpholine
• 别名: 2-cyclopentyl-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): -1.2434504
• LogD (pH = 7.4): 0.31565276
• Log P: 2.4404416
• 摩尔折射率: 104.2196 cm^3
• 极化性: 39.735134 Å^3
• 极化表面积: 53.52 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.39
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 3