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

• ChemBase编号: 498539
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H28N6/c1-12-15(13(2)23-22-12)6-5-11-24(4)18-16-7-9-19-10-8-17(16)20-14(3)21-18/h19H,5-11H2,1-4H3,(H,22,23)
• InChIKey: YYCPKDPHEGIXNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 100.2208 cm^3
• 极化性: 36.659874 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.41032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9956556
• LogD (pH = 7.4): 0.24725232
• Log P: 2.3740778

Provided by Chembridge

• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.07