N-{[1-(dimethylamino)cyclohexyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 839186
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c12c(ncnc1CCNCC2)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C17H29N5/c1-22(2)17(8-4-3-5-9-17)12-19-16-14-6-10-18-11-7-15(14)20-13-21-16/h13,18H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: ROZSJQJCXFCBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.461536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8377886
• LogD (pH = 7.4): -2.640797
• Log P: 1.7753768
• 摩尔折射率: 92.8873 cm^3
• 极化性: 35.056705 Å^3
• 极化表面积: 53.08 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: 1.81
• LOG S: -1.95
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4