2-(furan-2-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 845011
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(nc2c(c1NCCn1cccc1)CCNCC2)c1occc1
• Canonical SMILES: N1CCc2c(CC1)c(NCCn1cccc1)nc(n2)c1ccco1
• InChI: InChI=1S/C18H21N5O/c1-2-11-23(10-1)12-9-20-17-14-5-7-19-8-6-15(14)21-18(22-17)16-4-3-13-24-16/h1-4,10-11,13,19H,5-9,12H2,(H,20,21,22)
• InChIKey: MVJQXCVAZSXHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-[2-(pyrrol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.300943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68157697
• LogD (pH = 7.4): 0.5148959
• Log P: 2.5966651
• 摩尔折射率: 105.5109 cm^3
• 极化性: 35.739372 Å^3
• 极化表面积: 67.91 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: 0.97
• LOG S: -1.38
• 极化表面积: 67.91 Å^2
• 可自由旋转的化学键: 5