N2-cyclopropyl-N4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 320599
• 分子式: C15H21N7S
• 平均质量: 331.43914
• 单一同位素质量: 331.15791471
• SMILES: n1c(nc2c(c1NCc1c(nns1)C)CCNCC2)NC1CC1
• Canonical SMILES: Cc1nnsc1CNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C15H21N7S/c1-9-13(23-22-21-9)8-17-14-11-4-6-16-7-5-12(11)19-15(20-14)18-10-2-3-10/h10,16H,2-8H2,1H3,(H2,17,18,19,20)
• InChIKey: FUFSWBLTLGJIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-N4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-N~4~-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.078056
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.3096304
• LogD (pH = 7.4): -0.94151926
• Log P: 1.2278421
• 摩尔折射率: 94.6016 cm^3
• 极化性: 33.78223 Å^3
• 极化表面积: 87.65 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: 5
• 质子供体: 3
• Log P: 0.11
• LOG S: -2.01
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5