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

• ChemBase编号: 519941
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: n1c(scc1CNc1c2c(ncn1)CCNCC2)Cc1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5S/c1-2-4-14(5-3-1)10-18-24-15(12-25-18)11-21-19-16-6-8-20-9-7-17(16)22-13-23-19/h1-5,12-13,20H,6-11H2,(H,21,22,23)
• InChIKey: KNRXTQFEWREDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(2-benzyl-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: 18.116463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72775817
• LogD (pH = 7.4): 0.37353978
• Log P: 2.4558353
• 摩尔折射率: 102.4258 cm^3
• 极化性: 38.241047 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: 2.26
• LOG S: -2.69
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5