4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 330731
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCN(Cc1cc(OC)ccc1)CC2)N)N1CC=CC1
• Canonical SMILES: COc1cccc(c1)CN1CCc2c(CC1)nc(nc2N1CC=CC1)N
• InChI: InChI=1S/C20H25N5O/c1-26-16-6-4-5-15(13-16)14-24-11-7-17-18(8-12-24)22-20(21)23-19(17)25-9-2-3-10-25/h2-6,13H,7-12,14H2,1H3,(H2,21,22,23)
• InChIKey: GAKKRWIZYSOMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(2,5-dihydropyrrol-1-yl)-7-[(3-methoxyphenyl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(3-methoxybenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.564781
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48447618
• LogD (pH = 7.4): 1.940228
• Log P: 2.8243594
• 摩尔折射率: 107.5657 cm^3
• 极化性: 39.16641 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.73
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4