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

• ChemBase编号: 384477
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(nc(nc2c1CCNCC2)C)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1nc(C)nc2c1CCNCC2)C
• InChI: InChI=1S/C17H26N6/c1-11(2)15(17-19-9-10-23(17)4)22-16-13-5-7-18-8-6-14(13)20-12(3)21-16/h9-11,15,18H,5-8H2,1-4H3,(H,20,21,22)
• InChIKey: ZNJVUFVPKJYGLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.65779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8740919
• LogD (pH = 7.4): -0.12982902
• Log P: 2.0140066
• 摩尔折射率: 93.8694 cm^3
• 极化性: 34.978634 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 0.99
• LOG S: -1.33
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4