4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 819973
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(C(=O)N2CCc3c(nc(nc3CC2)N)N2CC=CC2)c(nns1)C
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CC=CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C16H19N7OS/c1-10-13(25-21-20-10)15(24)23-8-4-11-12(5-9-23)18-16(17)19-14(11)22-6-2-3-7-22/h2-3H,4-9H2,1H3,(H2,17,18,19)
• InChIKey: PRNCDCUOMHGOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(2,5-dihydropyrrol-1-yl)-7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.687073
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.18904747
• LogD (pH = 7.4): 1.139186
• Log P: 1.1911736
• 摩尔折射率: 100.1052 cm^3
• 极化性: 35.070225 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.22
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 2