butyl 4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate

• ChemBase编号: 499812
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)OCCCC)CC2)N(C)C
• Canonical SMILES: CCCCOC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H25N5O2/c1-4-5-12-26-19(25)24-11-8-15-16(13-24)21-17(22-18(15)23(2)3)14-6-9-20-10-7-14/h6-7,9-10H,4-5,8,11-13H2,1-3H3
• InChIKey: KASJQKHRBAJTDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
• IUPAC传统名: butyl 4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
• 别名: butyl 4-(dimethylamino)-2-pyridin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2720149
• LogD (pH = 7.4): 3.2993088
• Log P: 3.2996671
• 摩尔折射率: 111.8171 cm^3
• 极化性: 38.636852 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6