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

• ChemBase编号: 610742
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c(nc2c(c1NCC1c3c(CCO1)cccc3)CCNCC2)C1CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCC1OCCc2c1cccc2)C1CC1
• InChI: InChI=1S/C21H26N4O/c1-2-4-16-14(3-1)9-12-26-19(16)13-23-21-17-7-10-22-11-8-18(17)24-20(25-21)15-5-6-15/h1-4,15,19,22H,5-13H2,(H,23,24,25)
• InChIKey: LMHSZHAPGZUSOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.296736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26374874
• LogD (pH = 7.4): 0.9350661
• Log P: 3.0580838
• 摩尔折射率: 104.6239 cm^3
• 极化性: 39.239513 Å^3
• 极化表面积: 59.07 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: 2.44
• LOG S: -2.83
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4