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

• ChemBase编号: 385587
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: n1c(scc1CNc1c2c(ncn1)CCNCC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1scc(n1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H21N5S/c1-13-3-2-4-14(9-13)19-24-15(11-25-19)10-21-18-16-5-7-20-8-6-17(16)22-12-23-18/h2-4,9,11-12,20H,5-8,10H2,1H3,(H,21,22,23)
• InChIKey: GKXSDYMHKYCGTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.11553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14667897
• LogD (pH = 7.4): 0.9543306
• Log P: 3.0366225
• 摩尔折射率: 113.406 cm^3
• 极化性: 38.92903 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: 3.14
• LOG S: -3.44
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4