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

• ChemBase编号: 612429
• 分子式: C18H19N5S
• 平均质量: 337.44196
• 单一同位素质量: 337.13611663
• SMILES: c1(c(scn1)CNc1c2c(ncn1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1scnc1c1ccccc1
• InChI: InChI=1S/C18H19N5S/c1-2-4-13(5-3-1)17-16(24-12-23-17)10-20-18-14-6-8-19-9-7-15(14)21-11-22-18/h1-5,11-12,19H,6-10H2,(H,20,21,22)
• InChIKey: PBFWQWJBKRZTKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.558025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60090977
• LogD (pH = 7.4): 0.5000184
• Log P: 2.582474
• 摩尔折射率: 98.3337 cm^3
• 极化性: 37.84355 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.86
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4