7-(4-chloro-1H-indole-2-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 631085
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2Cl)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C18H18ClN5O/c1-23(2)17-11-6-7-24(9-16(11)20-10-21-17)18(25)15-8-12-13(19)4-3-5-14(12)22-15/h3-5,8,10,22H,6-7,9H2,1-2H3
• InChIKey: QQBAEPMSNSZYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chloro-1H-indole-2-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(4-chloro-1H-indole-2-carbonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(4-chloro-1H-indol-2-yl)carbonyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.988071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4980288
• LogD (pH = 7.4): 2.518592
• Log P: 2.5188706
• 摩尔折射率: 99.505 cm^3
• 极化性: 37.660194 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.51
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2