7-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 844677
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c12c(=O)[nH]cnc1CCN(Cc1c(OCC(CN(C)C)O)ccc(c1)OC)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(CC1)nc[nH]c2=O)OCC(CN(C)C)O
• InChI: InChI=1S/C21H30N4O4/c1-24(2)12-16(26)13-29-20-5-4-17(28-3)10-15(20)11-25-8-6-18-19(7-9-25)22-14-23-21(18)27/h4-5,10,14,16,26H,6-9,11-13H2,1-3H3,(H,22,23,27)
• InChIKey: ZPGIXIYSDQYKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxybenzyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.483991
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.611023
• LogD (pH = 7.4): -2.1334412
• Log P: -0.2887409
• 摩尔折射率: 112.9603 cm^3
• 极化性: 43.220013 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.6
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 8