N-cyclopropyl-7-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 759693
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(C(=O)N2CCc3c(nc(nc3CC2)C)NC2CC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCc2c(CC1)nc(nc2NC1CC1)C
• InChI: InChI=1S/C17H22N6OS/c1-3-13-15(25-22-21-13)17(24)23-8-6-12-14(7-9-23)18-10(2)19-16(12)20-11-4-5-11/h11H,3-9H2,1-2H3,(H,18,19,20)
• InChIKey: XCZDSFGZJDZVKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.571074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4745511
• LogD (pH = 7.4): 1.8652345
• Log P: 1.8734705
• 摩尔折射率: 99.3369 cm^3
• 极化性: 35.91508 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4