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

• ChemBase编号: 565917
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(c2c(ncn1)CCNCC2)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H24N4O/c1-20-9-11-3-2-4-13(11)19-15-12-5-7-16-8-6-14(12)17-10-18-15/h10-11,13,16H,2-9H2,1H3,(H,17,18,19)/t11-,13-/m1/s1
• InChIKey: WGLLKTZZHDQJHF-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.52662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.182418
• LogD (pH = 7.4): -1.0815239
• Log P: 1.0013723
• 摩尔折射率: 81.4303 cm^3
• 极化性: 30.536337 Å^3
• 极化表面积: 59.07 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: 0.94
• LOG S: -1.01
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4