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

• ChemBase编号: 852413
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(nc2c(n1C)cccc2)CNc1nc(nc2c1CCNCC2)C1CC1
• Canonical SMILES: Cn1c(CNc2nc(nc3c2CCNCC3)C2CC2)nc2c1cccc2
• InChI: InChI=1S/C20H24N6/c1-26-17-5-3-2-4-16(17)23-18(26)12-22-20-14-8-10-21-11-9-15(14)24-19(25-20)13-6-7-13/h2-5,13,21H,6-12H2,1H3,(H,22,24,25)
• InChIKey: OWONBCCOCNOZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(1-methyl-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-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-[(1-methyl-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: 17.473272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60012764
• LogD (pH = 7.4): 0.68986446
• Log P: 2.8130088
• 摩尔折射率: 103.7348 cm^3
• 极化性: 39.92258 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: 2.25
• LOG S: -2.65
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4