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

• ChemBase编号: 827031
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c1(nc(sc1C)C)C(Nc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Cc1sc(c(n1)C(Nc1ncnc2c1CCNCC2)C)C
• InChI: InChI=1S/C15H21N5S/c1-9(14-10(2)21-11(3)20-14)19-15-12-4-6-16-7-5-13(12)17-8-18-15/h8-9,16H,4-7H2,1-3H3,(H,17,18,19)
• InChIKey: AGVIAYCMDULWGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.477556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.349804
• LogD (pH = 7.4): -0.24549519
• Log P: 1.8361206
• 摩尔折射率: 87.2541 cm^3
• 极化性: 32.260357 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: 1.35
• LOG S: -1.56
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3