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

• ChemBase编号: 715801
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(nc2c(c1NCCc1oc(cc1)C)CCNCC2)c1ccncc1
• Canonical SMILES: Cc1ccc(o1)CCNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C20H23N5O/c1-14-2-3-16(26-14)6-13-23-20-17-7-11-22-12-8-18(17)24-19(25-20)15-4-9-21-10-5-15/h2-5,9-10,22H,6-8,11-13H2,1H3,(H,23,24,25)
• InChIKey: VJBCLXIPLXSKFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-2-pyridin-4-yl-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: 2
• LogD (pH = 5.5): -1.0338398
• LogD (pH = 7.4): 0.151247
• Log P: 2.2641037
• 摩尔折射率: 114.2372 cm^3
• 极化性: 38.889435 Å^3
• 极化表面积: 75.87 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.22
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5