4-methyl-5-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1,2,3-thiadiazole

• ChemBase编号: 793153
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(C(=O)N2CCc3c(N4CCCC4)ncnc3CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCc2c(CC1)ncnc2N1CCCC1
• InChI: InChI=1S/C16H20N6OS/c1-11-14(24-20-19-11)16(23)22-8-4-12-13(5-9-22)17-10-18-15(12)21-6-2-3-7-21/h10H,2-9H2,1H3
• InChIKey: HLKVIULXUXLJGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3462758
• LogD (pH = 7.4): 1.390821
• Log P: 1.3914202
• 摩尔折射率: 94.6502 cm^3
• 极化性: 34.158 Å^3
• 极化表面积: 75.11 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: 0
• Log P: 0.3
• LOG S: -3.28
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2