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

• ChemBase编号: 731862
• 分子式: C16H23N7S
• 平均质量: 345.46572
• 单一同位素质量: 345.17356477
• SMILES: n1c(nc2c(c1NCCc1nnc(s1)C)CCNCC2)NC1CC1
• Canonical SMILES: Cc1nnc(s1)CCNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C16H23N7S/c1-10-22-23-14(24-10)6-9-18-15-12-4-7-17-8-5-13(12)20-16(21-15)19-11-2-3-11/h11,17H,2-9H2,1H3,(H2,18,19,20,21)
• InChIKey: SYVADJXWIOREOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.084631
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.9780645
• LogD (pH = 7.4): -1.5877506
• Log P: 0.5835849
• 摩尔折射率: 99.7263 cm^3
• 极化性: 35.5249 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.64
• LOG S: -1.47
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 6