N,2,7-trimethyl-N-[2-(oxan-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 605919
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N(CCC1OCCCC1)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N(CCC1CCCCO1)C)C
• InChI: InChI=1S/C18H30N4O/c1-14-19-17-9-11-21(2)10-8-16(17)18(20-14)22(3)12-7-15-6-4-5-13-23-15/h15H,4-13H2,1-3H3
• InChIKey: SMZCPAXRVHMCQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12466458
• LogD (pH = 7.4): 1.7119535
• Log P: 2.5072737
• 摩尔折射率: 95.8394 cm^3
• 极化性: 35.982265 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.61
• LOG S: -2.75
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4