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

• ChemBase编号: 399437
• 分子式: C17H19N5S2
• 平均质量: 357.49626
• 单一同位素质量: 357.10818763
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H19N5S2/c1-22(9-12-10-24-17(21-12)15-3-2-8-23-15)16-13-4-6-18-7-5-14(13)19-11-20-16/h2-3,8,10-11,18H,4-7,9H2,1H3
• InChIKey: GENCEEXVRSPLCG-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24517842
• LogD (pH = 7.4): 0.8578939
• Log P: 2.9356148
• 摩尔折射率: 109.4895 cm^3
• 极化性: 37.6882 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.68
• LOG S: -3.09
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4