1-[2-(cyclopropylmethyl)-4-{[3-(methylsulfanyl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 787900
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)CC1CC1)NCCCSC
• Canonical SMILES: CSCCCNc1nc(CC2CC2)nc2c1CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H28N4OS/c1-13(23)22-9-6-15-16(7-10-22)20-17(12-14-4-5-14)21-18(15)19-8-3-11-24-2/h14H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: JZGJEFSKGCVYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopropylmethyl)-4-{[3-(methylsulfanyl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(cyclopropylmethyl)-4-{[3-(methylsulfanyl)propyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-acetyl-2-(cyclopropylmethyl)-N-[3-(methylthio)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.94

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.939777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9579308
• LogD (pH = 7.4): 2.2311027
• Log P: 2.2359953
• 摩尔折射率: 101.9663 cm^3
• 极化性: 38.187885 Å^3
• 极化表面积: 58.12 Å^2