2-methyl-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 479759
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1sc(cc1)c1ncccc1
• Canonical SMILES: Cc1nc(NCc2ccc(s2)c2ccccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H21N5S/c1-13-23-16-8-11-20-10-7-15(16)19(24-13)22-12-14-5-6-18(25-14)17-4-2-3-9-21-17/h2-6,9,20H,7-8,10-12H2,1H3,(H,22,23,24)
• InChIKey: CBFAFGMMGOEPLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.993334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38334692
• LogD (pH = 7.4): 0.8627378
• Log P: 2.9928825
• 摩尔折射率: 102.4827 cm^3
• 极化性: 39.60331 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: 2.19
• LOG S: -2.62
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4