N4-{[1-(methoxymethyl)cyclopropyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 644277
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC1(CC1)COC
• Canonical SMILES: COCC1(CC1)CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C14H23N5O/c1-20-9-14(4-5-14)8-17-12-10-2-6-16-7-3-11(10)18-13(15)19-12/h16H,2-9H2,1H3,(H3,15,17,18,19)
• InChIKey: AKAXOACCLOWXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(methoxymethyl)cyclopropyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{[1-(methoxymethyl)cyclopropyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-{[1-(methoxymethyl)cyclopropyl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.600216
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2973447
• LogD (pH = 7.4): -1.7754937
• Log P: 0.40448663
• 摩尔折射率: 81.4768 cm^3
• 极化性: 29.843166 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.5
• LOG S: -0.64
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5