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

• ChemBase编号: 552499
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C17H26N4O/c1-2-4-13(3-1)16-19-15-6-8-18-7-5-14(15)17(20-16)21-9-11-22-12-10-21/h13,18H,1-12H2
• InChIKey: QEUOYOSTOOXKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholine
• IUPAC传统名: 4-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholine
• 别名: 2-cyclopentyl-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75953543
• LogD (pH = 7.4): 0.43534943
• Log P: 2.5523894
• 摩尔折射率: 88.4993 cm^3
• 极化性: 33.412533 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.24
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2