N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 548555
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: n1c(sc2c1CCCC2)C(Nc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H23N5S/c1-11(17-22-14-4-2-3-5-15(14)23-17)21-16-12-6-8-18-9-7-13(12)19-10-20-16/h10-11,18H,2-9H2,1H3,(H,19,20,21)
• InChIKey: NFIFRKVKZGZGQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.962008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6652908
• LogD (pH = 7.4): 0.4361113
• Log P: 2.5174992
• 摩尔折射率: 94.6028 cm^3
• 极化性: 35.213543 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -2.94
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3