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

• ChemBase编号: 352642
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c([nH]c2c1cccc2)CN1CCc2c(ncnc2CC1)NC1CC1
• Canonical SMILES: c1nc2CCN(CCc2c(n1)NC1CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N6/c1-2-4-17-16(3-1)23-18(24-17)11-25-9-7-14-15(8-10-25)20-12-21-19(14)22-13-5-6-13/h1-4,12-13H,5-11H2,(H,23,24)(H,20,21,22)
• InChIKey: YAPMISORYLJLPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0072841663
• LogD (pH = 7.4): 1.6501739
• Log P: 1.9662033
• 摩尔折射率: 99.3204 cm^3
• 极化性: 38.239693 Å^3
• 极化表面积: 69.73 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: 2.84
• LOG S: -3.06
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4