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

• ChemBase编号: 468009
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c12c(ncnc1CCNCC2)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C16H27N5O/c1-21(2)16(5-9-22-10-6-16)11-18-15-13-3-7-17-8-4-14(13)19-12-20-15/h12,17H,3-11H2,1-2H3,(H,18,19,20)
• InChIKey: SFESLZZLDQVAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.449242
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.6021
• LogD (pH = 7.4): -4.140559
• Log P: -0.06270759
• 摩尔折射率: 90.3486 cm^3
• 极化性: 33.90459 Å^3
• 极化表面积: 62.31 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -0.52
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 4