1-{2-amino-4-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 552973
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(c2c(nc1N)CCN(C(=O)CCn1cccc1)CC2)NCCOC
• Canonical SMILES: COCCNc1nc(N)nc2c1CCN(CC2)C(=O)CCn1cccc1
• InChI: InChI=1S/C18H26N6O2/c1-26-13-7-20-17-14-4-11-24(12-5-15(14)21-18(19)22-17)16(25)6-10-23-8-2-3-9-23/h2-3,8-9H,4-7,10-13H2,1H3,(H3,19,20,21,22)
• InChIKey: WZAMVUMIMQZDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-amino-4-[(2-methoxyethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(pyrrol-1-yl)propan-1-one
• 别名: N~4~-(2-methoxyethyl)-7-[3-(1H-pyrrol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.718378
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4718782
• LogD (pH = 7.4): 0.58775574
• Log P: 0.66166764
• 摩尔折射率: 103.074 cm^3
• 极化性: 37.72339 Å^3
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.92
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 7