2-cyclopropyl-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 516848
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: n1c(nc2c(c1NCc1nc3c([nH]1)ccc(c3)F)CCNCC2)C1CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C19H21FN6/c20-12-3-4-15-16(9-12)24-17(23-15)10-22-19-13-5-7-21-8-6-14(13)25-18(26-19)11-1-2-11/h3-4,9,11,21H,1-2,5-8,10H2,(H,23,24)(H,22,25,26)
• InChIKey: ZLGZBHFOCMRECR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.557256
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.72257745
• LogD (pH = 7.4): 0.6006576
• Log P: 2.7243927
• 摩尔折射率: 99.0545 cm^3
• 极化性: 37.800087 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 1.97
• LOG S: -2.44
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4