2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 439857
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(nc(nc2c1CCNC2)C)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1nc(NCCN2CCC(C2)c2ccccc2C)c2c(n1)CNCC2
• InChI: InChI=1S/C21H29N5/c1-15-5-3-4-6-18(15)17-8-11-26(14-17)12-10-23-21-19-7-9-22-13-20(19)24-16(2)25-21/h3-6,17,22H,7-14H2,1-2H3,(H,23,24,25)
• InChIKey: BQQRYVTZCXGLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.861883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6606245
• LogD (pH = 7.4): 0.73403597
• Log P: 2.8665292
• 摩尔折射率: 109.0573 cm^3
• 极化性: 40.823036 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.77
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5