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

• ChemBase编号: 521886
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1n(c2c(c1CNc1c3c(ncn1)CCNCC3)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H22N6/c1-2-24-17-6-4-3-5-13(17)16(23-24)11-20-18-14-7-9-19-10-8-15(14)21-12-22-18/h3-6,12,19H,2,7-11H2,1H3,(H,20,21,22)
• InChIKey: HOUYBAYVEKVUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.027184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5400004
• LogD (pH = 7.4): -0.43909484
• Log P: 1.643184
• 摩尔折射率: 108.0345 cm^3
• 极化性: 37.042023 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: 1.91
• LOG S: -2.17
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4