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

• ChemBase编号: 848172
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: Cc1nc(NCc2scc(n2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H21N5S/c1-13-22-16-8-10-20-9-7-15(16)19(23-13)21-11-18-24-17(12-25-18)14-5-3-2-4-6-14/h2-6,12,20H,7-11H2,1H3,(H,21,22,23)
• InChIKey: QXDINOGAYJASCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.812637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20711915
• LogD (pH = 7.4): 1.0342832
• Log P: 3.1639836
• 摩尔折射率: 102.501 cm^3
• 极化性: 39.61001 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: 2.75
• LOG S: -3.1
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4