N-(propan-2-yl)-4-{[2-(thiophen-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 841112
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCCc1sccc1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCc2c(CC1)c(ncn2)NCCc1cccs1)C
• InChI: InChI=1S/C18H25N5OS/c1-13(2)22-18(24)23-9-6-15-16(7-10-23)20-12-21-17(15)19-8-5-14-4-3-11-25-14/h3-4,11-13H,5-10H2,1-2H3,(H,22,24)(H,19,20,21)
• InChIKey: BWPFPBUCIOQGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-4-{[2-(thiophen-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-isopropyl-4-{[2-(thiophen-2-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-isopropyl-4-{[2-(2-thienyl)ethyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• 摩尔折射率: 102.639 cm^3
• 极化性: 37.884487 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.770209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.175754
• LogD (pH = 7.4): 2.2323914
• Log P: 2.2331645

Provided by Chembridge

• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.52