2-cyclopentyl-N-(1,4-dioxan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 614873
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)NCC1OCCOC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCC1COCCO1)C1CCCC1
• InChI: InChI=1S/C18H28N4O2/c1-2-4-13(3-1)17-21-16-6-8-19-7-5-15(16)18(22-17)20-11-14-12-23-9-10-24-14/h13-14,19H,1-12H2,(H,20,21,22)
• InChIKey: MPHHESUGGXESLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.442919
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4737278
• LogD (pH = 7.4): -0.27485093
• Log P: 1.8482424
• 摩尔折射率: 94.9782 cm^3
• 极化性: 35.95604 Å^3
• 极化表面积: 68.3 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: 1.33
• LOG S: -1.75
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 4