2-phenyl-N-[2-(1,3-thiazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 334985
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: n1c(nc2c(c1NCCc1ncsc1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCc1cscn1)c1ccccc1
• InChI: InChI=1S/C19H21N5S/c1-2-4-14(5-3-1)18-23-17-8-10-20-9-7-16(17)19(24-18)21-11-6-15-12-25-13-22-15/h1-5,12-13,20H,6-11H2,(H,21,23,24)
• InChIKey: VGGAAYSBKTZAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-[2-(1,3-thiazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-phenyl-N-[2-(1,3-thiazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-phenyl-N-[2-(1,3-thiazol-4-yl)ethyl]-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): -0.1831566
• LogD (pH = 7.4): 1.0013903
• Log P: 3.1168976
• 摩尔折射率: 113.3737 cm^3
• 极化性: 38.920944 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: 1.6
• LOG S: -2.12
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5