4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 459915
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C16H27N5O/c1-2-9-22-11-12-5-8-21(10-12)15-13-3-6-18-7-4-14(13)19-16(17)20-15/h12,18H,2-11H2,1H3,(H2,17,19,20)
• InChIKey: OJRBYKNJDKWGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-[3-(propoxymethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.577421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.211303
• LogD (pH = 7.4): -0.7549507
• Log P: 1.4169241
• 摩尔折射率: 90.7119 cm^3
• 极化性: 33.519604 Å^3
• 极化表面积: 76.3 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: 2
• Log P: 0.74
• LOG S: -1.05
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5