7-cyclobutanecarbonyl-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 342296
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c12c(ncnc1CCN(C(=O)C1CCC1)CC2)NCc1cscc1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NCc1cscc1)C1CCC1
• InChI: InChI=1S/C18H22N4OS/c23-18(14-2-1-3-14)22-7-4-15-16(5-8-22)20-12-21-17(15)19-10-13-6-9-24-11-13/h6,9,11-12,14H,1-5,7-8,10H2,(H,19,20,21)
• InChIKey: HWQCFGINBVAJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutanecarbonyl-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-cyclobutanecarbonyl-N-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(cyclobutylcarbonyl)-N-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.204977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3197296
• LogD (pH = 7.4): 2.3722026
• Log P: 2.3729153
• 摩尔折射率: 97.2489 cm^3
• 极化性: 36.091534 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4