1-[7-(3-chloro-1,2-oxazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 386781
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: c1(cc(no1)Cl)C(=O)N1CCc2c(N3CC=CCC3)ncnc2CC1
• Canonical SMILES: Clc1noc(c1)C(=O)N1CCc2c(CC1)ncnc2N1CCC=CC1
• InChI: InChI=1S/C17H18ClN5O2/c18-15-10-14(25-21-15)17(24)23-8-4-12-13(5-9-23)19-11-20-16(12)22-6-2-1-3-7-22/h1-2,10-11H,3-9H2
• InChIKey: GZEXVDMPFFOLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chloro-1,2-oxazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[7-(3-chloro-1,2-oxazole-5-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3,6-dihydro-2H-pyridine
• 别名: 7-[(3-chloroisoxazol-5-yl)carbonyl]-4-(3,6-dihydropyridin-1(2H)-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: 0
• LogD (pH = 5.5): 1.8444881
• LogD (pH = 7.4): 1.8856444
• Log P: 1.8861958
• 摩尔折射率: 98.7258 cm^3
• 极化性: 35.018528 Å^3
• 极化表面积: 75.36 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: 0
• Log P: -0.03
• LOG S: -3.11
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2