N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 504323
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c12c(ncnc1CCNCC2)NCCCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H21N5S/c1-11-14(21-10-20-11)3-2-6-17-15-12-4-7-16-8-5-13(12)18-9-19-15/h9-10,16H,2-8H2,1H3,(H,17,18,19)
• InChIKey: ISAVVIRAYYQQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[3-(4-methyl-1,3-thiazol-5-yl)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: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7723696
• LogD (pH = 7.4): -0.6698606
• Log P: 1.4139985
• 摩尔折射率: 87.671 cm^3
• 极化性: 32.260628 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.57
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5