2-cyclopropyl-N-[3-(methylsulfanyl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 608380
• 分子式: C15H24N4S
• 平均质量: 292.44286
• 单一同位素质量: 292.17216779
• SMILES: n1c(nc2c(c1NCCCSC)CCNCC2)C1CC1
• Canonical SMILES: CSCCCNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C15H24N4S/c1-20-10-2-7-17-15-12-5-8-16-9-6-13(12)18-14(19-15)11-3-4-11/h11,16H,2-10H2,1H3,(H,17,18,19)
• InChIKey: BPMGDJBYGKYJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[3-(methylsulfanyl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-[3-(methylsulfanyl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-[3-(methylthio)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0005989
• LogD (pH = 7.4): 0.19972794
• Log P: 2.3234541
• 摩尔折射率: 87.8253 cm^3
• 极化性: 32.825054 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -1.8
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 6