3-(2,3-dimethoxyphenyl)-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine

• ChemBase编号: 371150
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CC(c3c(c(OC)ccc3)OC)CC2)c2c(ncn1)CNCC2
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C19H24N4O2/c1-24-17-5-3-4-14(18(17)25-2)13-7-9-23(11-13)19-15-6-8-20-10-16(15)21-12-22-19/h3-5,12-13,20H,6-11H2,1-2H3
• InChIKey: ICICJJNZQIAEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxyphenyl)-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine
• IUPAC传统名: 3-(2,3-dimethoxyphenyl)-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine
• 别名: 4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26113576
• LogD (pH = 7.4): 1.4542924
• Log P: 2.0211778
• 摩尔折射率: 98.5338 cm^3
• 极化性: 37.10719 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.61
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4