7-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 519055
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(c(nc[nH]1)C)CN1CCc2c(ncnc2CC1)NCc1cscc1
• Canonical SMILES: Cc1nc[nH]c1CN1CCc2c(CC1)ncnc2NCc1cscc1
• InChI: InChI=1S/C18H22N6S/c1-13-17(22-11-20-13)9-24-5-2-15-16(3-6-24)21-12-23-18(15)19-8-14-4-7-25-10-14/h4,7,10-12H,2-3,5-6,8-9H2,1H3,(H,20,22)(H,19,21,23)
• InChIKey: NFBIFSRUWUDFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-[(5-methyl-3H-imidazol-4-yl)methyl]-N-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(4-methyl-1H-imidazol-5-yl)methyl]-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: 14.05567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4943972
• LogD (pH = 7.4): 0.8539363
• Log P: 1.5790305
• 摩尔折射率: 103.0139 cm^3
• 极化性: 37.78358 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.26
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5