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

• ChemBase编号: 851127
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: c1(nc(nc2c1CCNCC2)CC)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCc1nc(NC(c2sc(c(n2)C)C)CC)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H27N5S/c1-5-14(18-20-11(3)12(4)24-18)22-17-13-7-9-19-10-8-15(13)21-16(6-2)23-17/h14,19H,5-10H2,1-4H3,(H,21,22,23)
• InChIKey: YMJBKFYDUQRDHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.029472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31875795
• LogD (pH = 7.4): 1.534963
• Log P: 3.6607223
• 摩尔折射率: 101.0294 cm^3
• 极化性: 37.700672 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.56
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5