N-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 699836
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c12c(ncnc1CCN(Cc1cscc1)CC2)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1ncnc2c1CCN(CC2)Cc1ccsc1
• InChI: InChI=1S/C18H22N6S/c1-23-10-15(9-22-23)8-19-18-16-2-5-24(11-14-4-7-25-12-14)6-3-17(16)20-13-21-18/h4,7,9-10,12-13H,2-3,5-6,8,11H2,1H3,(H,19,20,21)
• InChIKey: BPWJMCHDASGQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• LogD (pH = 7.4): 0.93963397
• Log P: 2.0739892
• 摩尔折射率: 114.4935 cm^3
• 极化性: 37.77194 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.166794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81592995

Provided by Chembridge

• Log P: 1.61
• LOG S: -2.15
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1